FAIRsharing.353yat; Last edited: Jan. 8, 2019, 1:17 p.m.; Last accessed: Jan 03 2022 7:06 p.m.

metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657

metasource: bio.tools
version: extracted_at: 2022-11-04T11:36:09.791462

metasource: BiŌkeanós-Medsourcing
version: 0.0.1:2022-11-04T13:34:25.975929

drugbank
metasource: bio.tools
version: extracted_at: 2022-11-04T11:36:09.791462

Other names: drugbank

The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug data with comprehensive drug target information.

Webpage:

https://www.drugbank.ca/

Licence:

Name: Creative Commons Attribution-NonCommercial v4.0
URL: https://www.drugbank.ca/legal/terms_of_use

Publications: (6)

Publications
More detailed information about this field from each metasource.

DrugBank 5.0: a major update to the DrugBank database for 2018
PMID: 29126136
metasource: BiŌkeanós-Medsourcing
version: 0.0.1:2022-11-04T13:34:25.975929

DrugBank: a comprehensive resource for in silico drug discovery and exploration
PMID: 16381955
metasource: BiŌkeanós-Medsourcing
version: 0.0.1:2022-11-04T13:34:25.975929

metasource: Fairsharing.org
version: FAIRsharing.org: DrugBank; DrugBank; DOI: https://doi.org/10.25504/FAIRsharing.353yat; Last edited: Jan. 8, 2019, 1:17 p.m.; Last accessed: Jan 03 2022 7:06 p.m.

metasource: bio.tools
version: extracted_at: 2022-11-04T11:36:09.791462

DrugBank: a knowledgebase for drugs, drug actions and drug targets
PMID: 18048412
metasource: Fairsharing.org
version: FAIRsharing.org: DrugBank; DrugBank; DOI: https://doi.org/10.25504/FAIRsharing.353yat; Last edited: Jan. 8, 2019, 1:17 p.m.; Last accessed: Jan 03 2022 7:06 p.m.

DrugBank 4.0: shedding new light on drug metabolism
PMID: 24203711
metasource: Fairsharing.org
version: FAIRsharing.org: DrugBank; DrugBank; DOI: https://doi.org/10.25504/FAIRsharing.353yat; Last edited: Jan. 8, 2019, 1:17 p.m.; Last accessed: Jan 03 2022 7:06 p.m.

DrugBank 3.0: a comprehensive resource for 'omics' research on drugs
PMID: 21059682
metasource: Fairsharing.org
version: FAIRsharing.org: DrugBank; DrugBank; DOI: https://doi.org/10.25504/FAIRsharing.353yat; Last edited: Jan. 8, 2019, 1:17 p.m.; Last accessed: Jan 03 2022 7:06 p.m.

http://dx.doi.org/10.1093/nar/gkx1037
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657

DrugBank 5.0: a major update to the DrugBank database for 2018 PubMed citations: 1707.

1707 articles citing: DrugBank 5.0: a major update to the DrugBank database for 2018

SApredictor: An Expert System for Screening Chemicals Against Structural Alerts. PMID:35910729
Gene networks under circadian control exhibit diurnal organization in primate organs. PMID:35906476
Deoxythymidylate Kinase as a Promising Marker for Predicting Prognosis and Immune Cell Infiltration of Pan-cancer. PMID:35903153
Network Pharmacology and Molecular Docking on the Molecular Mechanism of Jiawei-Huang Lian-Gan Jiang Decoction in the Treatment of Colorectal Adenomas. PMID:35899228
HDAC Class I Inhibitor Domatinostat Preferentially Targets Glioma Stem Cells over Their Differentiated Progeny. PMID:35897656
A two-layer mono-objective algorithm based on guided optimization to reduce the computational cost in virtual screening. PMID:35896716
Combining empirical knowledge, in silico molecular docking and ADMET profiling to identify therapeutic phytochemicals from Brucea antidysentrica for acute myeloid leukemia. PMID:35895695
New Drug Development and Clinical Trial Design by Applying Genomic Information Management. PMID:35893795
Repurposing Drugs via Network Analysis: Opportunities for Psychiatric Disorders. PMID:35890359
Predictiveness of the Human-CYP3A4-Transgenic Mouse Model (Cyp3aXAV) for Human Drug Exposure of CYP3A4-Metabolized Drugs. PMID:35890158
Protein-Ligand Docking in the Machine-Learning Era. PMID:35889440
In Silico Drug Repurposing of FDA-Approved Drugs Highlighting Promacta as a Potential Inhibitor of H7N9 Influenza Virus. PMID:35889388
In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2. PMID:35889265
Multi-Level Biological Network Analysis and Drug Repurposing Based on Leukocyte Transcriptomics in Severe COVID-19: In Silico Systems Biology to Precision Medicine. PMID:35887528
Current Therapeutics for COVID-19, What We Know about the Molecular Mechanism and Efficacy of Treatments for This Novel Virus. PMID:35887042
Drug-Target Network Study Reveals the Core Target-Protein Interactions of Various COVID-19 Treatments. PMID:35885993
Conserved Control Path in Multilayer Networks. PMID:35885201
Immunogenicity of Endolysin PlyC. PMID:35884219
l-Ornithine-N5-monooxygenase (PvdA) Substrate Analogue Inhibitors for Pseudomonas aeruginosa Infections Treatment: Drug Repurposing Computational Studies. PMID:35883443
An automated 13.5 hour system for scalable diagnosis and acute management guidance for genetic diseases. PMID:35882841
Pathogenomic in silico approach identifies NSP-A and Fe-IIISBP as possible drug targets in Neisseria Meningitidis MC58 and development of pharmacophores as novel therapeutic candidates. PMID:35879631
DES-Amyloidoses "Amyloidoses through the looking-glass": A knowledgebase developed for exploring and linking information related to human amyloid-related diseases. PMID:35877764
Hub Genes, Diagnostic Model, and Predicted Drugs Related to Iron Metabolism in Alzheimer's Disease. PMID:35875800
Effect of New 2-Thioxoimidazolidin-4-one Compounds against Staphylococcus aureus Clinical Strains and Immunological Markers' Combinations. PMID:35873361
Sulfaphenazole reduces thermal and pressure injury severity through rapid restoration of tissue perfusion. PMID:35871073
Multi-Omics Integration-Based Prioritisation of Competing Endogenous RNA Regulation Networks in Small Cell Lung Cancer: Molecular Characteristics and Drug Candidates. PMID:35860558
Taohong Siwu Decoction exerts anticancer effects on breast cancer via regulating MYC, BIRC5, EGF and PIK3R1 revealed by HTS2 technology. PMID:35860405
Multi-Objective Drug Design Based on Graph-Fragment Molecular Representation and Deep Evolutionary Learning. PMID:35860028
Metformin and Gegen Qinlian Decoction boost islet α-cell proliferation of the STZ induced diabetic rats. PMID:35858880
GFCNet: Utilizing graph feature collection networks for coronavirus knowledge graph embeddings. PMID:35855405
Single-cell network biology characterizes cell type gene regulation for drug repurposing and phenotype prediction in Alzheimer's disease. PMID:35849618
Variations of SARS-CoV-2 in the Iranian population and candidate putative drug-like compounds to inhibit the mutated proteins. PMID:35847618
A Discovery Strategy for Active Compounds of Chinese Medicine Based on the Prediction Model of Compound-Disease Relationship. PMID:35847368
Total Flavonoids of Drynariae Rhizoma Improve Glucocorticoid-Induced Osteoporosis of Rats: UHPLC-MS-Based Qualitative Analysis, Network Pharmacology Strategy and Pharmacodynamic Validation. PMID:35846330
The use of genomic variants to drive drug repurposing for chronic hepatitis B. PMID:35832745
Targeting non-structural proteins of Hepatitis C virus for predicting repurposed drugs using QSAR and machine learning approaches. PMID:35832613
SARS-CoV-2 potential drugs, drug targets, and biomarkers: a viral-host interaction network-based analysis. PMID:35831333
The heterogeneous pharmacological medical biochemical network PharMeBINet. PMID:35821017
HumanMine: advanced data searching, analysis and cross-species comparison. PMID:35820040
Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system. PMID:35819579
Systems biology models to identify the influence of SARS-CoV-2 infections to the progression of human autoimmune diseases. PMID:35818398
Qin Huang formula enhances the effect of Adriamycin in B-cell lymphoma via increasing tumor infiltrating lymphocytes by targeting toll-like receptor signaling pathway. PMID:35818037
Machine learning-based quantitative prediction of drug exposure in drug-drug interactions using drug label information. PMID:35817846
Contexts and contradictions: a roadmap for computational drug repurposing with knowledge inference. PMID:35817308
Network Pharmacology and Bioinformatics Methods Reveal the Mechanism of Berberine in the Treatment of Ischaemic Stroke. PMID:35815278
Most Pathways Can Be Related to the Pathogenesis of Alzheimer's Disease. PMID:35813951
A Novel Ferroptosis-Related Gene Signature to Predict Prognosis of Esophageal Carcinoma. PMID:35813863
IGFBP7 and the Tumor Immune Landscape: A Novel Target for Immunotherapy in Bladder Cancer. PMID:35812369
Design of SARS-CoV-2 Main Protease Inhibitors Using Artificial Intelligence and Molecular Dynamic Simulations. PMID:35807268
iPCD: A Comprehensive Data Resource of Regulatory Proteins in Programmed Cell Death. PMID:35805101
Identifying Lethal Dependencies with HUGE Predictive Power. PMID:35805023
Exploring the molecular interaction of mebendazole with bovine serum albumin using multi-spectroscopic approaches and molecular docking. PMID:35804178
COVIDPUBGRAPH: A FAIR Knowledge Graph of COVID-19 Publications. PMID:35803947
Identification of molecular mechanisms underlying the therapeutic effects of Xintong granule in coronary artery disease by a network pharmacology and molecular docking approach. PMID:35801781
Network Pharmacology and Data Mining Approach Reveal the Medication Rule of Traditional Chinese Medicine in the Treatment of Premenstrual Syndrome/Premenstrual Dysphoric Disorder. PMID:35800440
BitterMatch: recommendation systems for matching molecules with bitter taste receptors. PMID:35799226
A network pharmacology approach to explore and validate the potential targets of ginsenoside on osteoporosis. PMID:35791093
In silico identification and in vitro antiviral validation of potential inhibitors against Chikungunya virus. PMID:35789450
Investigation of the Pharmacological Effect and Mechanism of Jinbei Oral Liquid in the Treatment of Idiopathic Pulmonary Fibrosis Using Network Pharmacology and Experimental Validation. PMID:35784749
SperoPredictor: An Integrated Machine Learning and Molecular Docking-Based Drug Repurposing Framework With Use Case of COVID-19. PMID:35784208
Exploring the fuzzy border between senolytics and senomorphics with chemoinformatics and systems pharmacology. PMID:35781578
Identification of hub genes and regulatory networks in histologically unstable carotid atherosclerotic plaque by bioinformatics analysis. PMID:35773742
Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening. PMID:35771802
A unified platform enabling biomarker ranking and validation for 1562 drugs using transcriptomic data of 1250 cancer cell lines. PMID:35765648
Alternative routes to intravenous tranexamic acid for postpartum hemorrhage: A systematic search and narrative review. PMID:35762806
The SKBR3 cell-membrane proteome reveals telltales of aberrant cancer cell proliferation and targets for precision medicine applications. PMID:35760832
Insights from a computational analysis of the SARS-CoV-2 Omicron variant: Host-pathogen interaction, pathogenicity, and possible drug therapeutics. PMID:35759231
DTI-BERT: Identifying Drug-Target Interactions in Cellular Networking Based on BERT and Deep Learning Method. PMID:35754843
Modeling Kaempferol as a Potential Pharmacological Agent for COVID-19/PF Co-Occurrence Based on Bioinformatics and System Pharmacological Tools. PMID:35754492
Exploring the possible molecular targeting mechanism of Saussurea involucrata in the treatment of COVID-19 based on bioinformatics and network pharmacology. PMID:35751193
In Silico Screening and Testing of FDA-Approved Small Molecules to Block SARS-CoV-2 Entry to the Host Cell by Inhibiting Spike Protein Cleavage. PMID:35746605
AddictedChem: A Data-Driven Integrated Platform for New Psychoactive Substance Identification. PMID:35745053
An Integrated Mass Spectrometry-Based Glycomics-Driven Glycoproteomics Analytical Platform to Functionally Characterize Glycosylation Inhibitors. PMID:35744954
Going Retro, Going Viral: Experiences and Lessons in Drug Discovery from COVID-19. PMID:35744940
Systems Drug Discovery for Diffuse Large B Cell Lymphoma Based on Pathogenic Molecular Mechanism via Big Data Mining and Deep Learning Method. PMID:35743172
Potential Therapeutic Candidates against Chlamydia pneumonia Discovered and Developed In Silico Using Core Proteomics and Molecular Docking and Simulation-Based Approaches. PMID:35742569
COVID-19 and the Importance of Being Prepared: A Multidisciplinary Strategy for the Discovery of Antivirals to Combat Pandemics. PMID:35740363
Discovery of potential mTOR inhibitors from Cichorium intybus to find new candidate drugs targeting the pathological protein related to the breast cancer: an integrated computational approach. PMID:35737256
A Quantitative Systems Pharmacology Platform Reveals NAFLD Pathophysiological States and Targeting Strategies. PMID:35736460
Liver cancer heterogeneity modeled by in situ genome editing of hepatocytes. PMID:35731873
Exploring kinase family inhibitors and their moiety preferences using deep SHapley additive exPlanations. PMID:35725381
Molecular Structure-Based Screening of the Constituents of Calotropis procera Identifies Potential Inhibitors of Diabetes Mellitus Target Alpha Glucosidase. PMID:35723349
TangShenWeiNing Formula Prevents Diabetic Nephropathy by Protecting Podocytes Through the SIRT1/HIF-1α Pathway. PMID:35721758
Pathogenesis-Related Gene Expression in Response to Trachyspermum ammi Supplementation Along With Probiotics in Chicken Salmonellosis and Insights in Drug Therapeutics. PMID:35720847
Mechanism of Action of Zhi Gan Cao Decoction for Atrial Fibrillation and Myocardial Fibrosis in a Mouse Model of Atrial Fibrillation: A Network Pharmacology-Based Study. PMID:35720023
Investigating the Anticancer Potential of Salvicine as a Modulator of Topoisomerase II and ROS Signaling Cascade. PMID:35719997
Homology Modeling, de Novo Design of Ligands, and Molecular Docking Identify Potential Inhibitors of Leishmania donovani 24-Sterol Methyltransferase. PMID:35719359
Sequence-based drug-target affinity prediction using weighted graph neural networks. PMID:35715739
Synergistic interactions of repurposed drugs that inhibit Nsp1, a major virulence factor for COVID-19. PMID:35715434
Exploring the metabolic landscape of pancreatic ductal adenocarcinoma cells using genome-scale metabolic modeling. PMID:35712079
Metapath Aggregated Graph Neural Network and Tripartite Heterogeneous Networks for Microbe-Disease Prediction. PMID:35711758
Multi-view heterogeneous molecular network representation learning for protein-protein interaction prediction. PMID:35710342
Evaluation of the Mechanism of Jiedu Huazhuo Quyu Formula in Treating Wilson's Disease-Associated Liver Fibrosis by Network Pharmacology Analysis and Molecular Dynamics Simulation. PMID:35707473
Molecular Targets and Mechanisms of Hedyotis diffusa-Scutellaria barbata Herb Pair for the Treatment of Colorectal Cancer Based on Network Pharmacology and Molecular Docking. PMID:35707465
Gene Differential Expression and Interaction Networks Illustrate the Biomarkers and Molecular Biological Mechanisms of Unsaponifiable Matter in Kanglaite Injection for Pancreatic Ductal Adenocarcinoma. PMID:35707377
Network approaches for modeling the effect of drugs and diseases. PMID:35704883
How can natural language processing help model informed drug development?: a review. PMID:35702625
Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase. PMID:35699868
Mechanisms of Quercetin against atrial fibrillation explored by network pharmacology combined with molecular docking and experimental validation. PMID:35697725
Exploration of the Mechanism of Salvianolic Acid for Injection Against Ischemic Stroke: A Research Based on Computational Prediction and Experimental Validation. PMID:35694259
KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study. PMID:35692045
Pharmacological mechanisms of sodium-glucose co-transporter 2 inhibitors in heart failure with preserved ejection fraction. PMID:35689186
Assessing sequence-based protein-protein interaction predictors for use in therapeutic peptide engineering. PMID:35688894
Cross-Talk between the (Endo)Cannabinoid and Renin-Angiotensin Systems: Basic Evidence and Potential Therapeutic Significance. PMID:35683028
Repurposing Histaminergic Drugs in Multiple Sclerosis. PMID:35683024
Targeted Therapy for Adrenocortical Carcinoma: A Genomic-Based Search for Available and Emerging Options. PMID:35681700
Identification of an Autophagy-Related Signature Based on Whole Bone Marrow Sequencing for the Prognosis and Immune Microenvironment Characterization of Multiple Myeloma. PMID:35677537
Estrogen hormone is an essential sex factor inhibiting inflammation and immune response in COVID-19. PMID:35676404
Network pharmacology and in vivo experiments reveal the pharmacological effects and molecular mechanisms of Simiao Powder in prevention and treatment for gout. PMID:35672755
Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease. PMID:35669793
Naoluo Xintong Decoction in the Treatment of Ischemic Stroke: A Network Analysis of the Mechanism of Action. PMID:35668929
Trypanosoma cruzi iron superoxide dismutases: insights from phylogenetics to chemotherapeutic target assessment. PMID:35668508
GC-MS profiling of Bauhinia variegata major phytoconstituents with computational identification of potential lead inhibitors of SARS-CoV-2 Mpro. PMID:35667152
A Network Pharmacology Analysis of Cytotoxic Triterpenes Isolated from Euphorbia abyssinica Latex Supported by Drug-likeness and ADMET Studies. PMID:35664578
Innovative in Silico Approaches for Characterization of Genes and Proteins. PMID:35664302
InflamNat: web-based database and predictor of anti-inflammatory natural products. PMID:35659771
Pharmacological Mechanism of Shen Huang Chong Ji for Treating Alzheimer's Disease Based on Network Pharmacology and Experimental Validation. PMID:35656471
Sleep and Late-Onset Alzheimer's Disease: Shared Genetic Risk Factors, Drug Targets, Molecular Mechanisms, and Causal Effects. PMID:35656316
In silico identification of the rare-coding pathogenic mutations and structural modeling of human NNAT gene associated with anorexia nervosa. PMID:35655118
Artificial neural networks enable genome-scale simulations of intracellular signaling. PMID:35654811
Dysregulation of microRNAs and tRNA-derived ncRNAs in mesothelial and mesothelioma cell lines after asbestiform fiber exposure. PMID:35654808
CDCDB: A large and continuously updated drug combination database. PMID:35654801
Computational Discovery of Cancer Immunotherapy Targets by Intercellular CRISPR Screens. PMID:35651625
Identification of hub pathways and drug candidates in gastric cancer through systems biology. PMID:35650297
A systems biology approach identifies candidate drugs to reduce mortality in severely ill patients with COVID-19. PMID:35648852
Different Effects on Protein Expression of CDR132L, an Antisense Inhibitor of miR-132, and Standard Therapies for Myocardial Infarction. PMID:35647075
Medication Rules in Herbal Medicine for Mild Cognitive Impairment: A Network Pharmacology and Data Mining Study. PMID:35646138
Deciphering the Effects and Mechanisms of Yi-Fei-San-Jie-pill on Non-Small Cell Lung Cancer With Integrating Network Target Analysis and Experimental Validation. PMID:35645820
GrAfSS: a webserver for substructure similarity searching and comparisons in the structures of proteins and RNA. PMID:35639505
A survey on computational taste predictors. PMID:35637881
Network Pharmacology Approach for Medicinal Plants: Review and Assessment. PMID:35631398
New Potential Pharmacological Targets of Plant-Derived Hydroxyanthraquinones from Rubia spp. PMID:35630751
Identification of Carcinogenesis and Tumor Progression Processes in Pancreatic Ductal Adenocarcinoma Using High-Throughput Proteomics. PMID:35626021
Immune-Related Protein Interaction Network in Severe COVID-19 Patients toward the Identification of Key Proteins and Drug Repurposing. PMID:35625619
BioChemDDI: Predicting Drug-Drug Interactions by Fusing Biochemical and Structural Information through a Self-Attention Mechanism. PMID:35625486
Drug Repositioning with GraphSAGE and Clustering Constraints Based on Drug and Disease Networks. PMID:35620297
Integrated bioinformatics and statistical approaches to explore molecular biomarkers for breast cancer diagnosis, prognosis and therapies. PMID:35617355
Molecular Mingling: Multimodal Predictions of Ligand Promiscuity in Pentameric Ligand-Gated Ion Channels. PMID:35615739
Investigating the Molecular Mechanism of Quercetin Protecting against Podocyte Injury to Attenuate Diabetic Nephropathy through Network Pharmacology, MicroarrayData Analysis, and Molecular Docking. PMID:35615688
DrugVirus.info 2.0: an integrative data portal for broad-spectrum antivirals (BSA) and BSA-containing drug combinations (BCCs). PMID:35610052
Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility. PMID:35609233
Dual transcriptome based reconstruction of Salmonella-human integrated metabolic network to screen potential drug targets. PMID:35609089
Discovery of new drug indications for COVID-19: A drug repurposing approach. PMID:35609015
Drug Distribution in Brain and Cerebrospinal Fluids in Relation to IC50 Values in Aging and Alzheimer's Disease, Using the Physiologically Based LeiCNS-PK3.0 Model. PMID:35606598
Biomarker Candidates for Tumors Identified from Deep-Profiled Plasma Stem Predominantly from the Low Abundant Area. PMID:35605973
A deep learning framework for drug repurposing via emulating clinical trials on real-world patient data. PMID:35603127
Network Pharmacology and Absolute Bacterial Quantification-Combined Approach to Explore the Mechanism of Tianqi Pingchan Granule Against 6-OHDA-Induced Parkinson's Disease in Rats. PMID:35600818
Machine Learning in Antibacterial Drug Design. PMID:35592425
Exploration of the System-Level Mechanisms of the Herbal Drug FDY003 for Pancreatic Cancer Treatment: A Network Pharmacological Investigation. PMID:35591866
The potential effects and mechanisms of hispidulin in the treatment of diabetic retinopathy based on network pharmacology. PMID:35590353
Streptomyces sp. AC04842: Genomic Insights and Functional Expression of Its Latex Clearing Protein Genes (lcp1 and lcp2) When Cultivated With Natural and Vulcanized Rubber as the Sole Carbon Source. PMID:35586859
Mechanism of Peitu Shengjin Formula Shenlingbaizhu Powder in Treating Bronchial Asthma and Allergic Colitis through Different Diseases with Simultaneous Treatment Based on Network Pharmacology and Molecular Docking. PMID:35586697
Clinical Evidence and Potential Mechanisms of Complementary Treatment of Ling Gui Zhu Gan Formula for the Management of Serum Lipids and Obesity. PMID:35586687
Chinese Medicine Meets Conventional Medicine in Targeting COVID-19 Pathophysiology, Complications and Comorbidities. PMID:35583580
Single-Cell Protein and Transcriptional Characterization of Epiretinal Membranes From Patients With Proliferative Vitreoretinopathy. PMID:35579905
Machine Learning in Causal Inference: Application in Pharmacovigilance. PMID:35579811
Identifying the molecular basis of Jinhong tablets against chronic superficial gastritis via chemical profile identification and symptom-guided network pharmacology analysis. PMID:35573887
Endophenotype-based in silico network medicine discovery combined with insurance record data mining identifies sildenafil as a candidate drug for Alzheimer's disease. PMID:35572351
Modulation of Tumor Immune Microenvironment and Prognostic Value of Ferroptosis-Related Genes, and Candidate Target Drugs in Glioblastoma Multiforme. PMID:35571123
Accelerating AutoDock Vina with GPUs. PMID:35566391
Prediction of Drug-Drug Interaction Using an Attention-Based Graph Neural Network on Drug Molecular Graphs. PMID:35566354
Supersaturation-Based Drug Delivery Systems: Strategy for Bioavailability Enhancement of Poorly Water-Soluble Drugs. PMID:35566319
Chemical Diversity and Potential Target Network of Woody Peony Flower Essential Oil from Eleven Representative Cultivars (Paeonia × suffruticosa Andr.). PMID:35566179
Drug Repurposing for COVID-19: A Review and a Novel Strategy to Identify New Targets and Potential Drug Candidates. PMID:35566073
Recent Advances in Application of Computer-Aided Drug Design in Anti-Influenza A Virus Drug Discovery. PMID:35563129
SynLethDB 2.0: a web-based knowledge graph database on synthetic lethality for novel anticancer drug discovery. PMID:35562840
Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules. PMID:35561199
Design and application of a knowledge network for automatic prioritization of drug mechanisms. PMID:35561182
Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets. PMID:35559261
Inhibitors of SARS-CoV-2 PLpro. PMID:35559224
Antiviral Strategies Against SARS-CoV-2: A Systems Biology Approach. PMID:35554915
Hierarchical network analysis of co-occurring bioentities in literature. PMID:35550589
Screening of cytochrome P450 3A4 inhibitors via in silico and in vitro approaches. PMID:35547066
Andrographolide in atherosclerosis: integrating network pharmacology and in vitro pharmacological evaluation. PMID:35543243
A novel adaptive ensemble classification framework for ADME prediction. PMID:35542768
Sparganin A alleviates blood stasis syndrome and its key targets by molecular docking. PMID:35541782
Artificial intelligence in cancer target identification and drug discovery. PMID:35538061
Elucidating the anti-aging mechanism of Si Jun Zi Tang by integrating network pharmacology and experimental validation in vivo. PMID:35537009
An unexpected single crystal structure of nickel(II) complex: Spectral, DFT, NLO, magnetic and molecular docking studies. PMID:35531369
Study on the Characteristics of Small-Molecule Kinase Inhibitors-Related Drug-Induced Liver Injury. PMID:35529445
Exploring the chemical space and the bioactivity profile of lactams: a chemoinformatic study. PMID:35528563
A hybrid approach unveils drug repurposing candidates targeting an Alzheimer pathophysiology mechanism. PMID:35510183
Licoflavone A Suppresses Gastric Cancer Growth and Metastasis by Blocking the VEGFR-2 Signaling Pathway. PMID:35509849
Rules of Chinese Herbal Intervention of Radiation Pneumonia Based on Network Pharmacology and Data Mining. PMID:35509624
Predicting circRNA-drug sensitivity associations via graph attention auto-encoder. PMID:35508967
Pharmacoepitranscriptomic landscape revealing m6A modification could be a drug-effect biomarker for cancer treatment. PMID:35505958
Efficient 3D conformer generation of cyclic peptides formed by a disulfide bond. PMID:35505401
Synthetic lethality-based prediction of anti-SARS-CoV-2 targets. PMID:35502318
Exploration of Mechanisms of Sacubitril/Valsartan in the Treatment of Cardiac Arrhythmias Using a Network Pharmacology Approach. PMID:35498046
Systematic Elaboration of the Pharmacological Targets and Potential Mechanisms of ZhiKe GanCao Decoction for Preventing and Delaying Intervertebral Disc Degeneration. PMID:35497916
A new ChEMBL dataset for the similarity-based target fishing engine FastTargetPred: Annotation of an exhaustive list of linear tetrapeptides. PMID:35496477
A multi-task Gaussian process self-attention neural network for real-time prediction of the need for mechanical ventilators in COVID-19 patients. PMID:35489596
Transcriptomic and Drug Discovery Analyses Reveal Natural Compounds Targeting the KDM4 Subfamily as Promising Adjuvant Treatments in Cancer. PMID:35480330
Dan-Shen-Yin Granules Prevent Hypoxia-Induced Pulmonary Hypertension via STAT3/HIF-1α/VEGF and FAK/AKT Signaling Pathways. PMID:35479305
PregTox: A Resource of Knowledge about Drug Fetal Toxicity. PMID:35469349
HORDB a comprehensive database of peptide hormones. PMID:35469024
Bioactivity assessment of natural compounds using machine learning models trained on target similarity between drugs. PMID:35468126
HINT: Hierarchical interaction network for clinical-trial-outcome predictions. PMID:35465223
Lamotrigine Extraction and Quantification by UPLC-DAD in Plasma from Patients with Bipolar Disorder. PMID:35465195
Proprietary Medicines Containing Bupleurum chinense DC. (Chaihu) for Depression: Network Meta-Analysis and Network Pharmacology Prediction. PMID:35462897
A Consensus Compound/Bioactivity Dataset for Data-Driven Drug Design and Chemogenomics. PMID:35458710
Development and Experimental Validation of Regularized Machine Learning Models Detecting New, Structurally Distinct Activators of PXR. PMID:35455933
Integrated Network Pharmacology Approach for Drug Combination Discovery: A Multi-Cancer Case Study. PMID:35454948
Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study. PMID:35454354
Darling: A Web Application for Detecting Disease-Related Biomedical Entity Associations with Literature Mining. PMID:35454109
Transcriptome-Guided Identification of Drugs for Repurposing to Treat Age-Related Hearing Loss. PMID:35454087
Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics. PMID:35452494
Immune-related biomarkers shared by inflammatory bowel disease and liver cancer. PMID:35452485
Patient-derived pancreatic cancer-on-a-chip recapitulates the tumor microenvironment. PMID:35450328
Study on the Potential Molecular Mechanism of Xihuang Pill in the Treatment of Pancreatic Cancer Based on Network Pharmacology and Bioinformatics. PMID:35449823
Exploring the Mechanism through which Phyllanthus emblica L. Extract Exerts Protective Effects against Acute Gouty Arthritis: A Network Pharmacology Study and Experimental Validation. PMID:35449811
Modular and mechanistic changes across stages of colorectal cancer. PMID:35448980
Comprehensive network medicine-based drug repositioning via integration of therapeutic efficacy and side effects. PMID:35443763
D3AI-CoV: a deep learning platform for predicting drug targets and for virtual screening against COVID-19. PMID:35443040
Anti-DDI Resource: A Dataset for Potential Negative Reported Interaction Combinations to Improve Medical Research and Decision-Making. PMID:35437468
Copanlisib plus rituximab combination therapy vs. rituximab monotherapy for relapsed indolent non-Hodgkin lymphoma: a cost-effectiveness analysis. PMID:35433977
Discovery of moiety preference by Shapley value in protein kinase family using random forest models. PMID:35428180
DiaNat-DB: a molecular database of antidiabetic compounds from medicinal plants. PMID:35424427
MeFSAT: a curated natural product database specific to secondary metabolites of medicinal fungi. PMID:35424258
HPLC-UV and UPLC-MS/MS methods for the simultaneous analysis of sildenafil, vardenafil, and tadalafil and their counterfeits dapoxetine, paroxetine, citalopram, tramadol, and yohimbine in aphrodisiac products. PMID:35423308
Pulmonary Inflammatory Response in Lethal COVID-19 Reveals Potential Therapeutic Targets and Drugs in Phases III/IV Clinical Trials. PMID:35422702
Construction Immune Related Feed-Forward Loop Network Reveals Angiotensin II Receptor Blocker as Potential Neuroprotective Drug for Ischemic Stroke. PMID:35419038
A conditional gene-based association framework integrating isoform-level eQTL data reveals new susceptibility genes for schizophrenia. PMID:35412455
Accurate prediction of molecular targets using a self-supervised image representation learning framework. PMID:35411337
Integration of Neighbor Topologies Based on Meta-Paths and Node Attributes for Predicting Drug-Related Diseases. PMID:35409235
A Comparison of Network-Based Methods for Drug Repurposing along with an Application to Human Complex Diseases. PMID:35409062
Machine-Learning Analysis of Serum Proteomics in Neuropathic Pain after Nerve Injury in Breast Cancer Surgery Points at Chemokine Signaling via SIRT2 Regulation. PMID:35408848
The Anti-Constipation Effects of Raffino-Oligosaccharide on Gut Function in Mice Using Neurotransmitter Analyses, 16S rRNA Sequencing and Targeted Screening. PMID:35408632
Mono- and combinational drug therapies for global viral pandemic preparedness. PMID:35402870
Similarity-Based Method with Multiple-Feature Sampling for Predicting Drug Side Effects. PMID:35401786
Identification of host transcriptome-guided repurposable drugs for SARS-CoV-1 infections and their validation with SARS-CoV-2 infections by using the integrated bioinformatics approaches. PMID:35390032
Effects of Astragalus Polysaccharides on CD8+ Tissue-Resident Memory T Cells in Mice with Herpes Simplex. PMID:35388305
Disrupted long-range gene regulations elucidate shared tissue-specific mechanisms of neuropsychiatric disorders. PMID:35379909
From pharmacogenetics to pharmaco-omics: Milestones and future directions. PMID:35373152
Integrated Bioinformatics and Validation Reveal IL1B and Its Related Molecules as Potential Biomarkers in Chronic Spontaneous Urticaria. PMID:35371000
Mechanisms of Action of a Herbal Formula Huangqi Guizhi Wuwu Tang for the Management of Post-Stroke Related Numbness and Weakness: A Computational Molecular Docking Study. PMID:35369720
First report of computational protein-ligand docking to evaluate susceptibility to HIV integrase inhibitors in HIV-infected Iranian patients. PMID:35368742
Gene and drug landing page aggregator. PMID:35368424
Effect of non-repetitive linker on in vitro and in vivo properties of an anti-VEGF scFv. PMID:35361822
Network Pharmacology Identifies Therapeutic Targets and the Mechanisms of Glutathione Action in Ferroptosis Occurring in Oral Cancer. PMID:35359830
Computational Repurposing of Drugs and Natural Products Against SARS-CoV-2 Main Protease (Mpro) as Potential COVID-19 Therapies. PMID:35359601
INPUT: An intelligent network pharmacology platform unique for traditional Chinese medicine. PMID:35356545
Comprehensive characterization of human-virus protein-protein interactions reveals disease comorbidities and potential antiviral drugs. PMID:35356543
Application of Transcriptomics for Predicting Protein Interaction Networks, Drug Targets and Drug Candidates. PMID:35356062
The Shared Mechanism and Candidate Drugs of Multiple Sclerosis and Sjögren's Syndrome Analyzed by Bioinformatics Based on GWAS and Transcriptome Data. PMID:35356004
Genome-wide identification and analysis of prognostic features in human cancers. PMID:35354049
Phenotypes, mechanisms and therapeutics: insights from bipolar disorder GWAS findings. PMID:35351989
In silico analysis of SARS-CoV-2 proteins as targets for clinically available drugs. PMID:35351926
Prediction of Synergistic Antibiotic Combinations by Graph Learning. PMID:35350764
Effects of nonoxynol-9 (N-9) on sperm functions: systematic review and meta-analysis. PMID:35350652
Network Crosstalk as a Basis for Drug Repurposing. PMID:35350247
In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment. PMID:35347442
The Mechanism of Ginseng and Astragalus Decoction in the Treatment of Malignant Pleural Effusion Based on Network Pharmacology and Molecular Docking Technology. PMID:35341150
In silico Analysis of Publicly Available Transcriptomics Data Identifies Putative Prognostic and Therapeutic Molecular Targets for Papillary Thyroid Carcinoma. PMID:35330879
Ocular Surface Infection Mediated Molecular Stress Responses: A Review. PMID:35328532
SGLT-2 Inhibitors in NAFLD: Expanding Their Role beyond Diabetes and Cardioprotection. PMID:35328527
DAVID: a web server for functional enrichment analysis and functional annotation of gene lists (2021 update). PMID:35325185
Matching Drug Metabolites from Non-Targeted Metabolomics to Self-Reported Medication in the Qatar Biobank Study. PMID:35323692
Expanding biochemical knowledge and illuminating metabolic dark matter with ATLASx. PMID:35322036
A learning-based method to predict LncRNA-disease associations by combining CNN and ELM. PMID:35317723
Comprehensive Metabolomics and Network Pharmacology to Explore the Mechanism of 5-Hydroxymethyl Furfural in the Treatment of Blood Deficiency Syndrome. PMID:35310893
cΔlog kw IAM: can we afford estimation of small molecules' blood-brain barrier passage based upon in silico phospholipophilicity? PMID:35300371
Identifying causal genes for depression via integration of the proteome and transcriptome from brain and blood. PMID:35296807
Discovery of Potential Therapeutic Drugs for COVID-19 Through Logistic Matrix Factorization With Kernel Diffusion. PMID:35295301
Androgen-targeting therapeutics mitigate the adverse effect of GnRH agonist on the risk of neurodegenerative disease in men treated for prostate cancer. PMID:35293700
Drug dosing in hospitalized obese patients with COVID-19. PMID:35287690
Protecting effect of emodin in experimental autoimmune encephalomyelitis mice by inhibiting microglia activation and inflammation via Myd88/PI3K/Akt/NF-κB signalling pathway. PMID:35287559
Chemogenomic Approaches for Revealing Drug Target Interactions in Drug Discovery. PMID:35283667
Solasonine Induces Apoptosis and Inhibits Proliferation of Bladder Cancer Cells by Suppressing NRP1 Expression. PMID:35281516
Genetic Epidemiology of Medication Safety and Efficacy Related Variants in the Central Han Chinese Population With Whole Genome Sequencing. PMID:35280256
Drug metabolic activity is a critical cell-intrinsic determinant for selection of hepatocytes during long-term culture. PMID:35279203
An inductive graph neural network model for compound-protein interaction prediction based on a homogeneous graph. PMID:35275993
Anaplastic thyroid cancer: genome-based search for new targeted therapy options. PMID:35275096
Variomes: a high recall search engine to support the curation of genomic variants. PMID:35274687
Integrated analysis of differentially expressed genes and a ceRNA network to identify hub lncRNAs and potential drugs for multiple sclerosis. PMID:35273684
Designing Novel Compounds for the Treatment and Management of RET-Positive Non-Small Cell Lung Cancer-Fragment Based Drug Design Strategy. PMID:35268691
Effects and Mechanisms of Rhus chinensis Mill. Fruits on Suppressing RANKL-Induced Osteoclastogenesis by Network Pharmacology and Validation in RAW264.7 Cells. PMID:35267996
An in silico and in vitro integrated analysis method to reveal the curative mechanisms and pharmacodynamic substances of Bufei granule on chronic obstructive pulmonary disease. PMID:35266101
Interventions for social isolation in older adults who have experienced a fall: a systematic review. PMID:35264363
Cyclobutanes in Small-Molecule Drug Candidates. PMID:35263505
Brain delivering RNA-based therapeutic strategies by targeting mTOR pathway for axon regeneration after central nervous system injury. PMID:35259823
The Extension of the LeiCNS-PK3.0 Model in Combination with the "Handshake" Approach to Understand Brain Tumor Pathophysiology. PMID:35258766
CNN-DDI: a learning-based method for predicting drug-drug interactions using convolution neural networks. PMID:35255808
In silico drug repositioning based on integrated drug targets and canonical correlation analysis. PMID:35249529
Host-microbiome protein-protein interactions capture disease-relevant pathways. PMID:35246229
Network pharmacology-based predictions of active components and pharmacological mechanisms of Artemisia annua L. for the treatment of the novel Corona virus disease 2019 (COVID-19). PMID:35241045
The FDA-Approved Drug Cobicistat Synergizes with Remdesivir To Inhibit SARS-CoV-2 Replication In Vitro and Decreases Viral Titers and Disease Progression in Syrian Hamsters. PMID:35229634
PubChem Protein, Gene, Pathway, and Taxonomy Data Collections: Bridging Biology and Chemistry through Target-Centric Views of PubChem Data. PMID:35227770
Screening the components of Saussurea involucrata for novel targets for the treatment of NSCLC using network pharmacology. PMID:35227278
Ceruletide and Alpha-1 Antitrypsin as a Novel Combination Therapy for Ischemic Stroke. PMID:35226340
Overcoming Drug Resistance in Advanced Prostate Cancer by Drug Repurposing. PMID:35225948
Comparative Metabolic Pathways Analysis and Subtractive Genomics Profiling to Prioritize Potential Drug Targets Against Streptococcus pneumoniae. PMID:35222301
Nanotechnological approaches for pentamidine delivery. PMID:35217992
DeepWalk based method to predict lncRNA-miRNA associations via lncRNA-miRNA-disease-protein-drug graph. PMID:35216549
The Multifaceted Roles of Mast Cells in Immune Homeostasis, Infections and Cancers. PMID:35216365
In Vitro-In Silico Modeling of Caffeine and Diclofenac Permeation in Static and Fluidic Systems with a 16HBE Lung Cell Barrier. PMID:35215362
Bruceine D Identified as a Drug Candidate against Breast Cancer by a Novel Drug Selection Pipeline and Cell Viability Assay. PMID:35215292
In Silico Searching for Alternative Lead Compounds to Treat Type 2 Diabetes through a QSAR and Molecular Dynamics Study. PMID:35213965
wSDTNBI: a novel network-based inference method for virtual screening. PMID:35211272
The nsp15 Nuclease as a Good Target to Combat SARS-CoV-2: Mechanism of Action and Its Inactivation with FDA-Approved Drugs. PMID:35208797
SmileGNN: Drug-Drug Interaction Prediction Based on the SMILES and Graph Neural Network. PMID:35207606
Activation of ABCC Genes by Cisplatin Depends on the CoREST Occurrence at Their Promoters in A549 and MDA-MB-231 Cell Lines. PMID:35205642
Development of Gene Expression-Based Random Forest Model for Predicting Neoadjuvant Chemotherapy Response in Triple-Negative Breast Cancer. PMID:35205629
A Genome-Scale Metabolic Model for the Human Pathogen Candida Parapsilosis and Early Identification of Putative Novel Antifungal Drug Targets. PMID:35205348
DOTA: Deep Learning Optimal Transport Approach to Advance Drug Repositioning for Alzheimer's Disease. PMID:35204697
Identification of potential interleukin-8 inhibitors acting on the interactive site between chemokine and CXCR2 receptor: A computational approach. PMID:35202450
Mechanisms of Vitamin C Regulating Immune and Inflammation Associated with Neonatal Hypoxic-Ischemic Encephalopathy Based on Network Pharmacology and Molecular Simulation Technology. PMID:35198034
Controlled Molecule Generator for Optimizing Multiple Chemical Properties. PMID:35194593
Application of a patient-centered reverse translational systems-based approach to understand mechanisms of an adverse drug reaction of immune checkpoint inhibitors. PMID:35191192
Comprehensive Network Analysis Identified SIRT7, NTRK2, and CHI3L1 as New Potential Markers for Intervertebral Disc Degeneration. PMID:35190738
Human/SARS-CoV-2 genome-scale metabolic modeling to discover potential antiviral targets for COVID-19. PMID:35186172
Network Pharmacology-Based and Experimental Identification of the Effects of Paeoniflorin on Major Depressive Disorder. PMID:35185541
Mechanisms of magnoliae cortex on treating sarcopenia explored by GEO gene sequencing data combined with network pharmacology and molecular docking. PMID:35176999
Diltiazem inhibits SARS-CoV-2 cell attachment and internalization and decreases the viral infection in mouse lung. PMID:35176124
Deciphering the involvement of iron targets in colorectal cancer: a network biology approach. PMID:35173863
Patient-specific Boolean models of signalling networks guide personalised treatments. PMID:35164900
D3PM: a comprehensive database for protein motions ranging from residue to domain. PMID:35164668
Unravelling Mechanisms of Doxorubicin-Induced Toxicity in 3D Human Intestinal Organoids. PMID:35163210
A Stochastic Binary Model for the Regulation of Gene Expression to Investigate Responses to Gene Therapy. PMID:35158901
Study on the Active Constituents and Molecular Mechanism of Zhishi Xiebai Guizhi Decoction in the Treatment of CHD Based on UPLC-UESI-Q Exactive Focus, Gene Expression Profiling, Network Pharmacology, and Experimental Validation. PMID:35155889
Molecular Modeling and Preliminary Clinical Data Suggesting Antiviral Activity for Chlorpheniramine (Chlorphenamine) Against COVID-19. PMID:35154957
Herbal Formula Modified Bu-Shen-Huo-Xue Decoction Attenuates Intervertebral Disc Degeneration via Regulating Inflammation and Oxidative Stress. PMID:35154344
Integration of Network Pharmacology and Experimental Validation to Explore the Pharmacological Mechanisms of Zhuanggu Busui Formula Against Osteoporosis. PMID:35154014
Network Pharmacology and Molecular Docking-Based Mechanism Study to Reveal the Protective Effect of Salvianolic Acid C in a Rat Model of Ischemic Stroke. PMID:35153756
Multimodal reasoning based on knowledge graph embedding for specific diseases. PMID:35150235
An effector index to predict target genes at GWAS loci. PMID:35147782
The molecular mechanism of Ligusticum wallichii for improving idiopathic pulmonary fibrosis: A network pharmacology and molecular docking study. PMID:35147109
Advancing drug safety science by integrating molecular knowledge with post-marketing adverse event reports. PMID:35143713
Further delineation of familial polycystic ovary syndrome (PCOS) via whole-exome sequencing: PCOS-related rare FBN3 and FN1 gene variants are identified. PMID:35141985
A platform for oncogenomic reporting and interpretation. PMID:35140225
DDPD 1.0: a manually curated and standardized database of digital properties of approved drugs for drug-likeness evaluation and drug development. PMID:35139189
The mechanism of triptolide in the treatment of connective tissue disease-related interstitial lung disease based on network pharmacology and molecular docking. PMID:35132912
A Preliminary Inquiry Into the Potential Mechanism of Huang-Lian-Jie-Du Decoction in Treating Rheumatoid Arthritis via Network Pharmacology and Molecular Docking. PMID:35127697
Drug-likeness scoring based on unsupervised learning. PMID:35126987
Statins and Gliomas: A Systematic Review of the Preclinical Studies and Meta-Analysis of the Clinical Literature. PMID:35122635
Key genes involved in cell cycle arrest and DNA damage repair identified in anaplastic thyroid carcinoma using integrated bioinformatics analysis. PMID:35117787
AOPM: Application of Antioxidant Protein Classification Model in Predicting the Composition of Antioxidant Drugs. PMID:35115948
Systems pharmacology-based drug discovery and active mechanism of natural products for coronavirus pneumonia (COVID-19): An example using flavonoids. PMID:35114443
Network Pharmacology-Based Analysis on Lonicera japonica for Chronic Osteomyelitis Treatment. PMID:35111224
A community challenge for a pancancer drug mechanism of action inference from perturbational profile data. PMID:35106508
Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach. PMID:35103413
DDA-SKF: Predicting Drug-Disease Associations Using Similarity Kernel Fusion. PMID:35095495
The Brazilian compound library (BraCoLi) database: a repository of chemical and biological information for drug design. PMID:35089481
Genome-scale CRISPR screens identify host factors that promote human coronavirus infection. PMID:35086559
Network controllability solutions for computational drug repurposing using genetic algorithms. PMID:35082323
Comparative assessment of genes driving cancer and somatic evolution in non-cancer tissues: an update of the Network of Cancer Genes (NCG) resource. PMID:35078504
Bioinformatics screening the novel and promising targets of curcumin in hepatocellular carcinoma chemotherapy and prognosis. PMID:35078445
Identification of Constituents and Exploring the Mechanism for Toutongning Capsule in the Treatment of Migraine. PMID:35075364
Molecular Modelling a Key Method for Potential Therapeutic Drug Discovery. PMID:35071996
Comparison between Heat-Clearing Medicine and Antirheumatic Medicine in Treatment of Gastric Cancer Based on Network Pharmacology, Molecular Docking, and Tumor Immune Infiltration Analysis. PMID:35069767
A Practical Strategy for Exploring the Pharmacological Mechanism of Luteolin Against COVID-19/Asthma Comorbidity: Findings of System Pharmacology and Bioinformatics Analysis. PMID:35069542
A novel graph mining approach to predict and evaluate food-drug interactions. PMID:35058561
How Molecular Topology Can Help in Amyotrophic Lateral Sclerosis (ALS) Drug Development: A Revolutionary Paradigm for a Merciless Disease. PMID:35056151
Identifying FAAH Inhibitors as New Therapeutic Options for the Treatment of Chronic Pain through Drug Repurposing. PMID:35056095
The SwissSimilarity 2021 Web Tool: Novel Chemical Libraries and Additional Methods for an Enhanced Ligand-Based Virtual Screening Experience. PMID:35054998
Identification of Druggable Genes for Asthma by Integrated Genomic Network Analysis. PMID:35052792
Not Drug-like, but Like Drugs: Cnidaria Natural Products. PMID:35049897
Clozapine-Encapsulated Binary Mixed Micelles in Thermosensitive Sol-Gels for Intranasal Administration. PMID:35049572
Integrated bioinformatics based subtractive genomics approach to decipher the therapeutic function of hypothetical proteins from Salmonella typhi XDR H-58 strain. PMID:35037232
Core promoter mutation contributes to abnormal gene expression in bladder cancer. PMID:35033028
Repurposing of Drugs for SARS-CoV-2 Using Inverse Docking Fingerprints. PMID:35028304
Simplified quality assessment for small-molecule ligands in the Protein Data Bank. PMID:35026162
NETME: on-the-fly knowledge network construction from biomedical literature. PMID:35013714
Artificial intelligence framework identifies candidate targets for drug repurposing in Alzheimer's disease. PMID:35012639
Circulating inflammatory cytokines and risk of five cancers: a Mendelian randomization analysis. PMID:35012533
A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study. PMID:35001230
Identification of vaccine and drug targets in Shigella dysenteriae sd197 using reverse vaccinology approach. PMID:34997046
Network Pharmacology and Inflammatory Microenvironment Strategy Approach to Finding the Potential Target of Siraitia grosvenorii (Luo Han Guo) for Glioblastoma. PMID:34987553
HIT 2.0: an enhanced platform for Herbal Ingredients' Targets. PMID:34986599
HMDB 5.0: the Human Metabolome Database for 2022. PMID:34986597
Repurposing of FDA-approved drugs as potential inhibitors of the SARS-CoV-2 main protease: Molecular insights into improved therapeutic discovery. PMID:34986429
Network pharmacology reveals the potential mechanism of Baiying Qinghou decoction in treating laryngeal squamous cell carcinoma. PMID:34986125
An effective drug-disease associations prediction model based on graphic representation learning over multi-biomolecular network. PMID:34983364
The Effect of an Islamic-Based Intervention on Depression and Anxiety in Malaysia. PMID:34981449
Systems Biology and Bioinformatics approach to Identify blood based signatures molecules and drug targets of patient with COVID-19. PMID:34981034
In silico Repurposing of Drugs for pan-HDAC and pan-SIRT Inhibitors: Consensus Structure-based Virtual Screening and Pharmacophore Modeling Investigations. PMID:34978402
Capturing a Comprehensive Picture of Biological Events From Adverse Outcome Pathways in the Drug Exposome. PMID:34976924
Network Pharmacology and Molecular Docking Analyses of Mechanisms Underlying Effects of the Cyperi Rhizoma-Chuanxiong Rhizoma Herb Pair on Depression. PMID:34976096
Interpretable network propagation with application to expanding the repertoire of human proteins that interact with SARS-CoV-2. PMID:34966926
Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations. PMID:34965734
Cinnamic Aldehyde, the main monomer component of Cinnamon, exhibits anti-inflammatory property in OA synovial fibroblasts via TLR4/MyD88 pathway. PMID:34964259
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer. PMID:34962586
Computationally prioritized drugs inhibit SARS-CoV-2 infection and syncytia formation. PMID:34962256
Drug Repurposing Using Modularity Clustering in Drug-Drug Similarity Networks Based on Drug-Gene Interactions. PMID:34959398
Population Pharmacokinetics and Pharmacodynamic Target Attainment of Isavuconazole against Aspergillus fumigatus and Aspergillus flavus in Adult Patients with Invasive Fungal Diseases: Should Therapeutic Drug Monitoring for Isavuconazole Be Considered as Mandatory as for the Other Mold-Active Azoles? PMID:34959380
Combining Human Genetics of Multiple Sclerosis with Oxidative Stress Phenotype for Drug Repositioning. PMID:34959343
Investigation of the Mechanism of Zishen Yutai Pills on Polycystic Ovary Syndrome: A Network Pharmacology and Molecular Docking Approach. PMID:34956381
Comprehensive Analysis of Chemical Structures That Have Been Tested as CFTR Activating Substances in a Publicly Available Database CandActCFTR. PMID:34955819
Mining Clinical Data for Novel Posttraumatic Stress Disorder Medications. PMID:34952698
Exploring complex and heterogeneous correlations on hypergraph for the prediction of drug-target interactions. PMID:34950907
In Silico Prediction and Bioactivity Evaluation of Chemical Ingredients Against Influenza A Virus From Isatis tinctoria L. PMID:34950027
Identification of a Novel Therapeutic Target against XDR Salmonella Typhi H58 Using Genomics Driven Approach Followed Up by Natural Products Virtual Screening. PMID:34946114
Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products. PMID:34944448
Genome-Wide RNAi Screening Identifies Novel Pathways/Genes Involved in Oxidative Stress and Repurposable Drugs to Preserve Cystic Fibrosis Airway Epithelial Cell Integrity. PMID:34943039
Permeability of Gemcitabine and PBPK Modeling to Assess Oral Administration. PMID:34940127
Anticancer Action of Xiaoxianxiong Tang in Non-Small Cell Lung Cancer by Pharmacological Analysis and Experimental Validation. PMID:34938346
Machine learning prediction of antiviral-HPV protein interactions for anti-HPV pharmacotherapy. PMID:34934067
Rare coding variants in 35 genes associate with circulating lipid levels-A multi-ancestry analysis of 170,000 exomes. PMID:34932938
Bioinformatics and in-silico findings reveal medical features and pharmacological targets of biochanin A against colorectal cancer and COVID-19. PMID:34931923
Artificial intelligence in clinical research of cancers. PMID:34929741
Network Integration Analysis and Immune Infiltration Analysis Reveal Potential Biomarkers for Primary Open-Angle Glaucoma. PMID:34926471
Molecular modelling and de novo fragment-based design of potential inhibitors of beta-tubulin gene of Necator americanus from natural products. PMID:34912942
Prediction and Analysis in silico of Genomic Islands in Aeromonas hydrophila. PMID:34912316
Integrated Strategy From In Vitro, In Situ, In Vivo to In Silico for Predicting Active Constituents and Exploring Molecular Mechanisms of Tongfengding Capsule for Treating Gout by Inhibiting Inflammatory Responses. PMID:34912220
Worldwide Protein Data Bank (wwPDB): A virtual treasure for research in biotechnology. PMID:34908533
Structural systems pharmacology: A framework for integrating metabolic network and structure-based virtual screening for drug discovery against bacteria. PMID:34905555
VDA-RWLRLS: An anti-SARS-CoV-2 drug prioritizing framework combining an unbalanced bi-random walk and Laplacian regularized least squares. PMID:34902608
Using the Symptom Patient Similarity Network to Explore the Difference between the Chinese and Western Medicine Pathways of Ischemic Stroke and its Comorbidities. PMID:34899950
Bioinformatics and Network Pharmacology Identify the Therapeutic Role and Potential Mechanism of Melatonin in AD and Rosacea. PMID:34899707
Identification of a novel immune signature for optimizing prognosis and treatment prediction in colorectal cancer. PMID:34898475
Exploration of the mechanism of luteolin against ischemic stroke based on network pharmacology, molecular docking and experimental verification. PMID:34898370
Pharmacokinetics and drug-likeness of antidiabetic flavonoids: Molecular docking and DFT study. PMID:34890431
Network Pharmacology and Experimental Validation to Reveal the Pharmacological Mechanisms of Liuwei Dihuang Decoction Against Intervertebral Disc Degeneration. PMID:34880601
Causal effects of inflammatory protein biomarkers on inflammatory diseases. PMID:34878845
Integrative analysis of lung molecular signatures reveals key drivers of idiopathic pulmonary fibrosis. PMID:34876074
The effect and mechanism of Jiao-tai-wan in the treatment of diabetes mellitus with depression based on network pharmacology and experimental analysis. PMID:34875999
Polypharmacy-associated risk of hospitalisation among people ageing with and without HIV: an observational study. PMID:34870254
DeepCarc: Deep Learning-Powered Carcinogenicity Prediction Using Model-Level Representation. PMID:34870186
Exploring the Therapeutic Mechanism of Tingli Dazao Xiefei Decoction on Heart Failure Based on Network Pharmacology and Experimental Study. PMID:34868332
Drug-Drug Interaction Potential, Cytotoxicity, and Reactive Oxygen Species Production of Salix Cortex Extracts Using Human Hepatocyte-Like HepaRG Cells. PMID:34867410
Antidepressant Mechanism of Traditional Chinese Medicine Formula Xiaoyaosan in CUMS-Induced Depressed Mouse Model via RIPK1-RIPK3-MLKL Mediated Necroptosis Based on Network Pharmacology Analysis. PMID:34867405
The Pharmacological Mechanism of Guchangzhixie Capsule Against Experimental Colitis. PMID:34867387
The Identification of the Biomarkers of Sheng-Ji Hua-Yu Formula Treated Diabetic Wound Healing Using Modular Pharmacology. PMID:34867329
Multiple Novel Traits without Immediate Benefits Originate in Bacteria Evolving on Single Antibiotics. PMID:34865131
Network analytics for drug repurposing in COVID-19. PMID:34864885
The possible mechanism of Hippophae fructus oil applied in tympanic membrane repair identified based on network pharmacology and molecular docking. PMID:34859918
Potential Mechanism of Dingji Fumai Decoction Against Atrial Fibrillation Based on Network Pharmacology, Molecular Docking, and Experimental Verification Integration Strategy. PMID:34859062
A Novel Mutation of the KLK6 Gene in a Family With Knee Osteoarthritis. PMID:34858488
Multiscale interactome analysis coupled with off-target drug predictions reveals drug repurposing candidates for human coronavirus disease. PMID:34857794
Analysis of anticholinergic adverse effects using two large databases: The US Food and Drug Administration Adverse Event Reporting System database and the Japanese Adverse Drug Event Report database. PMID:34855908
Identification of the Active Constituents and Significant Pathways of Shen-qi-Yi-zhu Decoction on Antigastric Cancer: A Network Pharmacology Research and Experimental Validation. PMID:34853601
Plasma protein binding prediction focusing on residue-level features and circularity of cyclic peptides by deep learning. PMID:34849593
Diversity and molecular network patterns of symptom phenotypes. PMID:34848731
Uncovering the action mechanism of homoharringtonine against colorectal cancer by using network pharmacology and experimental evaluation. PMID:34847838
Revealing the efficacy-toxicity relationship of Fuzi in treating rheumatoid arthritis by systems pharmacology. PMID:34845218
NeuRank: learning to rank with neural networks for drug-target interaction prediction. PMID:34836495
Facilitating Antiviral Drug Discovery Using Genetic and Evolutionary Knowledge. PMID:34834924
PharmVIP: A Web-Based Tool for Pharmacogenomic Variant Analysis and Interpretation. PMID:34834582
Anticancer Potential of Green Synthesized Silver Nanoparticles of the Soft Coral Cladiella pachyclados Supported by Network Pharmacology and In Silico Analyses. PMID:34834261
A Maximum Flow-Based Approach to Prioritize Drugs for Drug Repurposing of Chronic Diseases. PMID:34832991
Towards Drug Repurposing in Cancer Cachexia: Potential Targets and Candidates. PMID:34832866
Machine Learning-Based Prediction of Drug-Drug Interactions for Histamine Antagonist Using Hybrid Chemical Features. PMID:34831315
New Investigations with Lupane Type A-Ring Azepane Triterpenoids for Antimycobacterial Drug Candidate Design. PMID:34830423
Characterizing the Genomic Profile in High-Grade Gliomas: From Tumor Core to Peritumoral Brain Zone, Passing through Glioma-Derived Tumorspheres. PMID:34827152
Computer-Aided Design for Identifying Anticancer Targets in Genome-Scale Metabolic Models of Colon Cancer. PMID:34827109
In silico Methods for Identification of Potential Therapeutic Targets. PMID:34826045
Pharmacogenomic analysis of a genetically distinct Indigenous population. PMID:34824386
Mechanism of quercetin therapeutic targets for Alzheimer disease and type 2 diabetes mellitus. PMID:34824300
Network medicine for disease module identification and drug repurposing with the NeDRex platform. PMID:34824199
Neutrophil-mediated oxidative stress and albumin structural damage predict COVID-19-associated mortality. PMID:34821549
Structure prediction of cyclic peptides by molecular dynamics + machine learning. PMID:34820109
Identification of Immunological Biomarkers of Atopic Dermatitis by Integrated Analysis to Determine Molecular Targets for Diagnosis and Therapy. PMID:34815693
Re-purposing of hepatitis C virus FDA approved direct acting antivirals as potential SARS-CoV-2 protease inhibitors. PMID:34815586
Pharmacological Mechanism of Danggui-Sini Formula for Intervertebral Disc Degeneration: A Network Pharmacology Study. PMID:34805401
Methods to Develop an in silico Clinical Trial: Computational Head-to-Head Comparison of Lisdexamfetamine and Methylphenidate. PMID:34803764
NP-MRD: the Natural Products Magnetic Resonance Database. PMID:34791429
DeepH-DTA: Deep Learning for Predicting Drug-Target Interactions: A Case Study of COVID-19 Drug Repurposing. PMID:34786289
Emerging technologies and their impact on regulatory science. PMID:34783606
PPDTS: Predicting potential drug-target interactions based on network similarity. PMID:34783172
Machine learning and network medicine approaches for drug repositioning for COVID-19. PMID:34778851
Analysis of physicochemical properties of protein-protein interaction modulators suggests stronger alignment with the "rule of five". PMID:34778774
Estimated Manipulation of Tablets and Capsules to Meet Dose Requirements for Chinese Children: A Cross-Sectional Study. PMID:34778137
Towards Biomanufacturing of Cell-Derived Matrices. PMID:34769358
Identification of potential pan-coronavirus therapies using a computational drug repurposing platform. PMID:34767922
Leveraging machine learning essentiality predictions and chemogenomic interactions to identify antifungal targets. PMID:34764269
IID 2021: towards context-specific protein interaction analyses by increased coverage, enhanced annotation and enrichment analysis. PMID:34755877
FusionGDB 2.0: fusion gene annotation updates aided by deep learning. PMID:34755868
Drug repurposing against SARS-CoV-1, SARS-CoV-2 and MERS-CoV. PMID:34755538
Perioperative Management of Immunosuppressive Medications in Rheumatic Disease Patients Undergoing Arthroscopy. PMID:34755277
Functional drug-target-disease network analysis of gene-phenotype connectivity for curcumin in hepatocellular carcinoma. PMID:34754622
Integrative analysis of the plasma proteome and polygenic risk of cardiometabolic diseases. PMID:34750571
Artificial intelligence for the discovery of novel antimicrobial agents for emerging infectious diseases. PMID:34748992
VARIDT 2.0: structural variability of drug transporter. PMID:34747471
Study on the Mechanism of Liuwei Dihuang Pills in Treating Parkinson's Disease Based on Network Pharmacology. PMID:34746302
Current status of structure-based drug repurposing against COVID-19 by targeting SARS-CoV-2 proteins. PMID:34745807
Drug triggered pruritus, rash, papules, and blisters - is AGEP a clash of an altered sphingolipid-metabolism and lysosomotropism of drugs accumulating in the skin? PMID:34743684
RCSB Protein Data Bank resources for structure-facilitated design of mRNA vaccines for existing and emerging viral pathogens. PMID:34739839
Ligand Docking Methods to Recognize Allosteric Inhibitors for G-Protein-Coupled Receptors. PMID:34733103
Variability in the Responses of Hepatitis B Virus D-Subgenotypes to Antiviral Therapy: Designing Pan-D-Subgenotypic Reverse Transcriptase Inhibitors. PMID:34730399
DCcov: Repositioning of drugs and drug combinations for SARS-CoV-2 infected lung through constraint-based modeling. PMID:34723158
Drug Repurposing for Atopic Dermatitis by Integration of Gene Networking and Genomic Information. PMID:34721386
Path4Drug: Data Science Workflow for Identification of Tissue-Specific Biological Pathways Modulated by Toxic Drugs. PMID:34721010
The IUPHAR/BPS guide to PHARMACOLOGY in 2022: curating pharmacology for COVID-19, malaria and antibacterials. PMID:34718737
RNAInter v4.0: RNA interactome repository with redefined confidence scoring system and improved accessibility. PMID:34718726
Therapeutic target database update 2022: facilitating drug discovery with enriched comparative data of targeted agents. PMID:34718717
ARTS-DB: a database for antibiotic resistant targets. PMID:34718689
A comprehensive review of the analysis and integration of omics data for SARS-CoV-2 and COVID-19. PMID:34718395
Knowledge-based approaches to drug discovery for rare diseases. PMID:34718207
Genome-scale metabolic modeling reveals SARS-CoV-2-induced metabolic changes and antiviral targets. PMID:34709707
Effects and Components of Herb Pair Huanglian-Banxia on Diabetic Gastroparesis by Network Pharmacology. PMID:34708128
Screening and Identification of Potential iNOS Inhibitors to Curtail Cervical Cancer Progression: an In Silico Drug Repurposing Approach. PMID:34705247
A trans-omic Mendelian randomization study of parental lifespan uncovers novel aging biology and therapeutic candidates for chronic diseases. PMID:34704651
Exploring biological basis of Syndrome differentiation in coronary heart disease patients with two distinct Syndromes by integrated multi-omics and network pharmacology strategy. PMID:34702323
Colon Cancer Progression Is Reflected to Monotonic Differentiation in Gene Expression and Pathway Deregulation Facilitating Stage-specific Drug Repurposing. PMID:34697067
WaterMap and Molecular Dynamic Simulation-Guided Discovery of Potential PAK1 Inhibitors Using Repurposing Approaches. PMID:34693105
Screening Potential Drugs for COVID-19 Based on Bound Nuclear Norm Regularization. PMID:34691157
Rubber Degrading Strains: Microtetraspora and Dactylosporangium. PMID:34685283
Screening of β1- and β2-Adrenergic Receptor Modulators through Advanced Pharmacoinformatics and Machine Learning Approaches. PMID:34681845
Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions. PMID:34681589
Pharmacology and Adverse Events of Emergency-Use Authorized Medication in Moderate to Severe COVID-19. PMID:34681179
A Unified Transcriptional, Pharmacogenomic, and Gene Dependency Approach to Decipher the Biology, Diagnostic Markers, and Therapeutic Targets Associated with Prostate Cancer Metastasis. PMID:34680307
A Systematic Review of Metabolite-to-Drug Ratios of Pharmaceuticals in Hair for Forensic Investigations. PMID:34677401
RCSB Protein Data Bank: Celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D. PMID:34676613
Delta-9-Tetrahydrocannabinol and Cannabidiol Drug-Drug Interactions. PMID:34676340
Prediction of severe adverse events, modes of action and drug treatments for COVID-19's complications. PMID:34675303
Context-aware multi-token concept recognition of biological entities. PMID:34674631
An antibody-based proximity labeling map reveals mechanisms of SARS-CoV-2 inhibition of antiviral immunity. PMID:34672954
Comprehensive Analysis of Key mRNAs and lncRNAs in Osteosarcoma Response to Preoperative Chemotherapy with Prognostic Values. PMID:34671904
Recent applications of quantitative systems pharmacology and machine learning models across diseases. PMID:34671863
The Role of p38γ in Cancer: From review to outlook. PMID:34671218
Network-Based Approaches Reveal Potential Therapeutic Targets for Host-Directed Antileishmanial Therapy Driving Drug Repurposing. PMID:34668739
Drug repurposing improves disease targeting 11-fold and can be augmented by network module targeting, applied to COVID-19. PMID:34667255
Integrating heterogeneous data to facilitate COVID-19 drug repurposing. PMID:34666181
NPCDR: natural product-based drug combination and its disease-specific molecular regulation. PMID:34664659
Identification of Novel Biomarkers Related to Lung Squamous Cell Carcinoma Using Integrated Bioinformatics Analysis. PMID:34659450
Chemotherapy-Induced Peripheral Neuropathy: Epidemiology, Pathomechanisms and Treatment. PMID:34655433
Investigation of anti-osteoporosis mechanisms of Rehmanniae Radix Preparata based on network pharmacology and experimental verification. PMID:34649566
Quantitative prediction model for affinity of drug-target interactions based on molecular vibrations and overall system of ligand-receptor. PMID:34649499
NCATS Inxight Drugs: a comprehensive and curated portal for translational research. PMID:34648031
Regulatory Approved Monoclonal Antibodies Contain Framework Mutations Predicted From Human Antibody Repertoires. PMID:34646268
WTD Attenuating Rheumatoid Arthritis via Suppressing Angiogenesis and Modulating the PI3K/AKT/mTOR/HIF-1α Pathway. PMID:34646130
Multi-instance learning of graph neural networks for aqueous pKa prediction. PMID:34643666
FBXL2 counteracts Grp94 to destabilize EGFR and inhibit EGFR-driven NSCLC growth. PMID:34635651
SCovid: single-cell atlases for exposing molecular characteristics of COVID-19 across 10 human tissues. PMID:34634820
DDInter: an online drug-drug interaction database towards improving clinical decision-making and patient safety. PMID:34634800
Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS-CoV-2 Main Protease. PMID:34633768
Targeted Therapy of Papillary Thyroid Cancer: A Comprehensive Genomic Analysis. PMID:34630336
Activators of alpha synuclein expression identified by reporter cell line-based high throughput drug screen. PMID:34615900
virusMED: an atlas of hotspots of viral proteins. PMID:34614039
COVID-19 knowledge graph from semantic integration of biomedical literature and databases. PMID:34613368
Estrogen Hormone Is an Essential Sex Factor Inhibiting Inflammation and Immune Response in COVID-19. PMID:34611658
Targeting cathepsins: A potential link between COVID-19 and associated neurological manifestations. PMID:34604555
Exploring the Potential Mechanism of Shennao Fuyuan Tang for Ischemic Stroke Based on Network Pharmacology and Molecular Docking. PMID:34603472
Cross-Disorder Genomics Data Analysis Elucidates a Shared Genetic Basis Between Major Depression and Osteoarthritis Pain. PMID:34603368
COVIDrugNet: a network-based web tool to investigate the drugs currently in clinical trial to contrast COVID-19. PMID:34593915
Network pharmacology-based investigation of potential targets of astragalus membranaceous-angelica sinensis compound acting on diabetic nephropathy. PMID:34593896
Regeneration Roadmap: database resources for regenerative biology. PMID:34591960
Preventing Alzheimer's disease within reach by 2025: Targeted-risk-AD-prevention (TRAP) strategy. PMID:34584937
Enrichment and Liquid Chromatography-Mass Spectrometry Analysis of Trastuzumab and Pertuzumab Using Affimer Reagents. PMID:34582688
CovPDB: a high-resolution coverage of the covalent protein-ligand interactome. PMID:34581813
Comprehensive Survey of Recent Drug Discovery Using Deep Learning. PMID:34576146
A Systematic Review on the Contribution of Artificial Intelligence in the Development of Medicines for COVID-2019. PMID:34575703
Genome Scale Modeling to Study the Metabolic Competition between Cells in the Tumor Microenvironment. PMID:34572839
Facile Generation of Potent Bispecific Fab via Sortase A and Click Chemistry for Cancer Immunotherapy. PMID:34572769
NDEx: Accessing Network Models and Streamlining Network Biology Workflows. PMID:34570431
CTR-DB, an omnibus for patient-derived gene expression signatures correlated with cancer drug response. PMID:34570230
Single-Cell RNA-Seq of Cisplatin-Treated Adult Stria Vascularis Identifies Cell Type-Specific Regulatory Networks and Novel Therapeutic Gene Targets. PMID:34566577
Selective Serotonin Reuptake Inhibitors and Clozapine: Clinically Relevant Interactions and Considerations. PMID:34564289
An updated, computable MEDication-Indication resource for biomedical research. PMID:34556781
Network neighbors of viral targets and differentially expressed genes in COVID-19 are drug target candidates. PMID:34556735
Web-Based Quantitative Structure-Activity Relationship Resources Facilitate Effective Drug Discovery. PMID:34554348
Exploring the Molecular Mechanism of Liuwei Dihuang Pills for Treating Diabetic Nephropathy by Combined Network Pharmacology and Molecular Docking. PMID:34552655
DTi2Vec: Drug-target interaction prediction using network embedding and ensemble learning. PMID:34551818
Bio-informatics and in Vitro Experiments Reveal the Mechanism of Schisandrin A Against MDA-MB-231 cells. PMID:34550868
Chromosome-scale assembly and whole-genome sequencing of 266 giant panda roundworms provide insights into their evolution, adaptation and potential drug targets. PMID:34549895
Photoaffinity labelling strategies for mapping the small molecule-protein interactome. PMID:34549230
Integrated Multi-omics, Virtual Screening and Molecular Docking Analysis of Methicillin-Resistant Staphylococcus aureus USA300 for the Identification of Potential Therapeutic Targets: An In-Silico Approach. PMID:34548853
Landscape Analysis of Breast Cancer and Acute Myeloid Leukemia Trials Using the My Cancer Genome Clinical Trial Data Model. PMID:34546785
Identifying potential inhibitors of biofilm-antagonistic proteins to promote biofilm formation: a virtual screening and molecular dynamics simulations approach. PMID:34546549
Synthetic lethality-based prediction of anti-SARS-CoV-2 targets. PMID:34545363
ASGARD: A Single-cell Guided pipeline to Aid Repurposing of Drugs. PMID:34545335
Using informative features in machine learning based method for COVID-19 drug repurposing. PMID:34544500
Network-Based Identification and Experimental Validation of Drug Candidates Toward SARS-CoV-2 via Targeting Virus-Host Interactome. PMID:34539756
Investigation of structural analogs of hydroxychloroquine for SARS-CoV-2 main protease (Mpro): A computational drug discovery study. PMID:34537554
Lung disease network reveals impact of comorbidity on SARS-CoV-2 infection and opportunities of drug repurposing. PMID:34535131
Proteogenomic characterization of pancreatic ductal adenocarcinoma. PMID:34534465
Integrative Network-Based Analysis Reveals Gene Networks and Novel Drug Repositioning Candidates for Alzheimer Disease. PMID:34532569
Network pharmacology study on the mechanism of Qiangzhifang in the treatment of panic disorder. PMID:34532487
Diagnostic biomarkers and potential drug targets for coronary artery disease as revealed by systematic analysis of lncRNA characteristics. PMID:34532380
Comprehensive analysis of the transcriptional expressions and prognostic value of S100A family in pancreatic ductal adenocarcinoma. PMID:34530774
Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS-CoV-2: A Combined in silico and in vitro Study. PMID:34529322
Models and Processes to Extract Drug-like Molecules From Natural Language Text. PMID:34527701
Redox-Dependent Effects in the Physiopathological Role of Bile Acids. PMID:34527174
A deep-learning framework for multi-level peptide-protein interaction prediction. PMID:34526500
Mapping the landscape of synthetic lethal interactions in liver cancer. PMID:34522226
Target Discovery for Host-Directed Antiviral Therapies: Application of Proteomics Approaches. PMID:34519533
Telaprevir is a potential drug for repurposing against SARS-CoV-2: computational and in vitro studies. PMID:34518806
Accelerating antibiotic discovery through artificial intelligence. PMID:34504303
Prediction of Drug-Target Interactions by Combining Dual-Tree Complex Wavelet Transform with Ensemble Learning Method. PMID:34500792
Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications. PMID:34500724
QSAR-Based Computational Approaches to Accelerate the Discovery of Sigma-2 Receptor (S2R) Ligands as Therapeutic Drugs. PMID:34500703
Recent Advances in In Silico Target Fishing. PMID:34500568
ViMIC: a database of human disease-related virus mutations, integration sites and cis-effects. PMID:34500462
Identification of a novel six-gene signature with potential prognostic and therapeutic value in cervical cancer. PMID:34498424
A Network Pharmacology Approach to Explore the Mechanism of HuangZhi YiShen Capsule for Treatment of Diabetic Kidney Disease. PMID:34497749
A genome-wide association study with 1,126,563 individuals identifies new risk loci for Alzheimer's disease. PMID:34493870
Exploring the Biological Mechanism of Huang Yam in Treating Tumors and Preventing Antitumor Drug-Induced Cardiotoxicity Using Network Pharmacology and Molecular Docking Technology. PMID:34484411
Nicardipine Inhibits Breast Cancer Migration via Nrf2/HO-1 Axis and Matrix Metalloproteinase-9 Regulation. PMID:34483918
Machine learning methods, databases and tools for drug combination prediction. PMID:34477201
Human melanocyte development and melanoma dedifferentiation at single-cell resolution. PMID:34475532
A machine learning framework for predicting drug-drug interactions. PMID:34475500
A data-driven methodology towards evaluating the potential of drug repurposing hypotheses. PMID:34471499
A review on machine learning approaches and trends in drug discovery. PMID:34471498
Exploring targets and signaling pathways of paeonol involved in relieving inflammation based on modern technology. PMID:34463943
A computational study on hydroxychloroquine binding to target proteins related to SARS-COV-2 infection. PMID:34458558
SANE: A sequence combined attentive network embedding model for COVID-19 drug repositioning. PMID:34456656
Multi-Tissue Transcriptomic-Informed In Silico Investigation of Drugs for the Treatment of Dengue Fever Disease. PMID:34452405
Repurposing FDA Drug Compounds against Breast Cancer by Targeting EGFR/HER2. PMID:34451888
Computer-aided prediction of inhibitors against STAT3 for managing COVID-19 associated cytokine storm. PMID:34450382
Deciphering osteoarthritis genetics across 826,690 individuals from 9 populations. PMID:34450027
Will the chemical probes please stand up? PMID:34447939
Drug Discovery of Spinal Muscular Atrophy (SMA) from the Computational Perspective: A Comprehensive Review. PMID:34445667
Biomolecule and Bioentity Interaction Databases in Systems Biology: A Comprehensive Review. PMID:34439912
Salts and Polymorph Screens for Bedaquiline. PMID:34435280
Exploring the Pharmacological Mechanisms of Tripterygium wilfordii Hook F against Cardiovascular Disease Using Network Pharmacology and Molecular Docking. PMID:34435046
The Synergistic Effect of Ginkgo biloba Extract 50 and Aspirin Against Platelet Aggregation. PMID:34429584
Identification of new target proteins of a Urotensin-II receptor antagonist using transcriptome-based drug repositioning approach. PMID:34429474
Molecular Subtypes of Oral Squamous Cell Carcinoma Based on Immunosuppression Genes Using a Deep Learning Approach. PMID:34422810
Heterogeneous graph attention networks for drug virus association prediction. PMID:34419588
AttentionDDI: Siamese attention-based deep learning method for drug-drug interaction predictions. PMID:34418954
DICE: A Drug Indication Classification and Encyclopedia for AI-Based Indication Extraction. PMID:34409286
Systematic analysis of Long non-coding RNAs reveals diagnostic biomarkers and potential therapeutic drugs for intervertebral disc degeneration. PMID:34402383
Human and Machine Intelligence Together Drive Drug Repurposing in Rare Diseases. PMID:34394194
Network Pharmacology and Experimental Evidence: PI3K/AKT Signaling Pathway is Involved in the Antidepressive Roles of Chaihu Shugan San. PMID:34385814
Protein Integrated Network Analysis to Reveal Potential Drug Targets Against Extended Drug-Resistant Mycobacterium tuberculosis XDR1219. PMID:34382159
GraphDTI: A robust deep learning predictor of drug-target interactions from multiple heterogeneous data. PMID:34380569
Rare variant contribution to human disease in 281,104 UK Biobank exomes. PMID:34375979
Exploring Chemical Information in PubChem. PMID:34370395
Formononetin protects against ox-LDL-induced endothelial dysfunction by activating PPAR-γ signaling based on network pharmacology and experimental validation. PMID:34369277
Mechanistic Investigation of Xuebijing for Treatment of Paraquat-Induced Pulmonary Fibrosis by Metabolomics and Network Pharmacology. PMID:34368559
Molecular Characterization and Elucidation of Pathways to Identify Novel Therapeutic Targets in Pulmonary Arterial Hypertension. PMID:34366885
CYPstrate: A Set of Machine Learning Models for the Accurate Classification of Cytochrome P450 Enzyme Substrates and Non-Substrates. PMID:34361831
Structural Refinement of Carbimazole by NMR Crystallography. PMID:34361730
Targeting BRF2 in Cancer Using Repurposed Drugs. PMID:34359683
In silico drug repurposing in COVID-19: A network-based analysis. PMID:34358753
The Trifecta of Single-Cell, Systems-Biology, and Machine-Learning Approaches. PMID:34356114
NetControl4BioMed: A web-based platform for controllability analysis of protein-protein interaction networks. PMID:34352070
Prediction of antischistosomal small molecules using machine learning in the era of big data. PMID:34351547
Network Pharmacology Prediction and Molecular Docking-Based Strategy to Discover the Potential Pharmacological Mechanism of Huai Hua San Against Ulcerative Colitis. PMID:34349502
A proteomic platform to identify off-target proteins associated with therapeutic modalities that induce protein degradation or gene silencing. PMID:34349202
Artificial intelligence and machine learning methods in predicting anti-cancer drug combination effects. PMID:34347041
CanImmunother: a manually curated database for identification of cancer immunotherapies associating with biomarkers, targets, and clinical effects. PMID:34345532
Analysing the essential proteins set of Plasmodium falciparum PF3D7 for novel drug targets identification against malaria. PMID:34344361
Advances in the computational landscape for repurposed drugs against COVID-19. PMID:34339864
A systems-level study reveals host-targeted repurposable drugs against SARS-CoV-2 infection. PMID:34339582
A Personalized Therapeutics Approach Using an In Silico Drosophila Patient Model Reveals Optimal Chemo- and Targeted Therapy Combinations for Colorectal Cancer. PMID:34336681
Computational identification of repurposed drugs against viruses causing epidemics and pandemics via drug-target network analysis. PMID:34332351
Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 MPRO. PMID:34326429
Topological network based drug repurposing for coronavirus 2019. PMID:34324563
Baicalin Rescues Cognitive Dysfunction, Mitigates Neurodegeneration, and Exerts Anti-Epileptic Effects Through Activating TLR4/MYD88/Caspase-3 Pathway in Rats. PMID:34321866
DTI-Voodoo: machine learning over interaction networks and ontology-based background knowledge predicts drug-target interactions. PMID:34320178
Combined computational and cellular screening identifies synergistic inhibition of SARS-CoV-2 by lenvatinib and remdesivir. PMID:34319869
Identification of FDA approved drugs against SARS-CoV-2 RNA dependent RNA polymerase (RdRp) and 3-chymotrypsin-like protease (3CLpro), drug repurposing approach. PMID:34311539
Complex analysis of the personalized pharmacotherapy in the management of COVID-19 patients and suggestions for applications of predictive, preventive, and personalized medicine attitude. PMID:34306260
Network Pharmacology-Based Mechanistic Investigation of Jinshui Huanxian Formula Acting on Idiopathic Pulmonary Fibrosis. PMID:34306156
The Potential Effect of Rhizoma coptidis on Polycystic Ovary Syndrome Based on Network Pharmacology and Molecular Docking. PMID:34306142
Exploring Phytochemicals of Traditional Medicinal Plants Exhibiting Inhibitory Activity Against Main Protease, Spike Glycoprotein, RNA-dependent RNA Polymerase and Non-Structural Proteins of SARS-CoV-2 Through Virtual Screening. PMID:34305589
Prioritization of potential drug targets and antigenic vaccine candidates against Klebsiella aerogenes using the computational subtractive proteome-driven approach. PMID:34305354
Advancing the use of genome-wide association studies for drug repurposing. PMID:34302145
PDBeCIF: an open-source mmCIF/CIF parsing and processing package. PMID:34301175
Drugs and Epigenetic Molecular Functions. A Pharmacological Data Scientometric Analysis. PMID:34298869
CSNK1A1, KDM2A, and LTB4R2 Are New Druggable Vulnerabilities in Lung Cancer. PMID:34298691
Repurpose but also (nano)-reformulate! The potential role of nanomedicine in the battle against SARS-CoV2. PMID:34293319
Insulin-resistance and depression cohort data mining to identify nutraceutical related DNA methylation biomarker for type 2 diabetes. PMID:34291138
Reappraisal of trifluperidol against Nsp3 as a potential therapeutic for novel COVID-19: a molecular docking and dynamics study. PMID:34290823
An in silico drug repositioning workflow for host-based antivirals. PMID:34286288
Cardiovascular adverse effects of lopinavir/ritonavir and hydroxychloroquine in COVID-19 patients: Cases from a single pharmacovigilance centre. PMID:34285902
An integrative study of genetic variants with brain tissue expression identifies viral etiology and potential drug targets of multiple sclerosis. PMID:34284104
A Biomedical Knowledge Graph System to Propose Mechanistic Hypotheses for Real-World Environmental Health Observations: Cohort Study and Informatics Application. PMID:34283031
The discovery of a novel series of compounds with single-dose efficacy against juvenile and adult Schistosoma species. PMID:34280206
Integrative resource for network-based investigation of COVID-19 combinatorial drug repositioning and mechanism of action. PMID:34278363
Representing a Heterogeneous Pharmaceutical Knowledge-Graph with Textual Information. PMID:34278204
Efficient machine learning model for predicting drug-target interactions with case study for Covid-19. PMID:34271420
Transcriptomic analysis and molecular docking reveal genes involved in the response of Aedes aegypti larvae to an essential oil extracted from Eucalyptus. PMID:34270558
MitoTox: a comprehensive mitochondrial toxicity database. PMID:34266386
Ensemble learning application to discover new trypanothione synthetase inhibitors. PMID:34264440
A network-biology approach for identification of key genes and pathways involved in malignant peritoneal mesothelioma. PMID:34261301
Safe-in-Man Broad Spectrum Antiviral Agents. PMID:34258746
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review. PMID:34258685
DDRS: Detection of drug response SNPs specifically in patients receiving drug treatment. PMID:34257842
Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations. PMID:34256255
DES-Tcell is a knowledgebase for exploring immunology-related literature. PMID:34253812
Bioinformatic exploration of the immune related molecular mechanism underlying pulmonary arterial hypertension. PMID:34252346
Construction of a Virtual Opioid Bioprofile: A Data-Driven QSAR Modeling Study to Identify New Analgesic Opioids. PMID:34239782
Databases for Protein-Protein Interactions. PMID:34236665
Application of Machine Learning for Drug-Target Interaction Prediction. PMID:34234813
Informing selection of drugs for COVID-19 treatment through adverse events analysis. PMID:34234253
Drugs repurposed for COVID-19 by virtual screening of 6,218 drugs and cell-based assay. PMID:34234012
Integration of metabolomics, genomics, and immune phenotypes reveals the causal roles of metabolites in disease. PMID:34229738
Inhibition of the neuromuscular acetylcholine receptor with atracurium activates FOXO/DAF-16-induced longevity. PMID:34227219
Random forest classification for predicting lifespan-extending chemical compounds. PMID:34226569
Identifying Potential Neoantigens for Cervical Cancer Immunotherapy Using Comprehensive Genomic Variation Profiling of Cervical Intraepithelial Neoplasia and Cervical Cancer. PMID:34221990
Uncovering the Mechanism of Curcuma in the Treatment of Ulcerative Colitis Based on Network Pharmacology, Molecular Docking Technology, and Experiment Verification. PMID:34221084
Investigation of the Mechanisms of Chuankezhi Injection in the Treatment of Asthma Based on the Network Pharmacology Approach. PMID:34221070
Admixture Has Shaped Romani Genetic Diversity in Clinically Relevant Variants. PMID:34220960
3CLpro and PLpro affinity, a docking study to fight COVID19 based on 900 compounds from PubChem and literature. Are there new drugs to be found? PMID:34219808
Small molecule therapeutics to destabilize the ACE2-RBD complex: A molecular dynamics study. PMID:34214539
Medical Concept Normalization in Clinical Trials with Drug and Disease Representation Learning. PMID:34213526
Network Analysis Reveals Synergistic Genetic Dependencies for Rational Combination Therapy in Philadelphia Chromosome-Like Acute Lymphoblastic Leukemia. PMID:34210682
Identification of 13 Guanidinobenzoyl- or Aminidinobenzoyl-Containing Drugs to Potentially Inhibit TMPRSS2 for COVID-19 Treatment. PMID:34209110
Natural Phytochemicals Derived from Gymnosperms in the Prevention and Treatment of Cancers. PMID:34205739
Hydrogen Sulfide Metabolism and Pulmonary Hypertension. PMID:34204699
Ligands of Adrenergic Receptors: A Structural Point of View. PMID:34202543
A Systems Approach to Brain Tumor Treatment. PMID:34202449
Antiviral Activity of Metabolites from Peruvian Plants against SARS-CoV-2: An In Silico Approach. PMID:34202092
Determination of Intrinsic Drug Dissolution and Solute Effective Transport Rate during Laminar Fluid Flow at Different Velocities. PMID:34199985
Genome-Wide Differential Methylation Profiles from Two Terpene-Rich Medicinal Plant Extracts Administered in Osteoarthritis Rats. PMID:34199631
Subtractive proteomics approach to Unravel the druggable proteins of the emerging pathogen Waddlia chondrophila and drug repositioning on its MurB protein. PMID:34195427
Identification of SARS-CoV-2-induced pathways reveals drug repurposing strategies. PMID:34193418
Binding affinity prediction for binary drug-target interactions using semi-supervised transfer learning. PMID:34189637
Prediction of Human-Plasmodium vivax Protein Associations From Heterogeneous Network Structures Based on Machine-Learning Approach. PMID:34188457
NOD: a web server to predict New use of Old Drugs to facilitate drug repurposing. PMID:34188160
Impact of acute lymphoblastic leukemia induction therapy: findings from metabolomics on non-fasted plasma samples from a biorepository. PMID:34175981
Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors. PMID:34169728
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2. PMID:34169390
Bioactivity descriptors for uncharacterized chemical compounds. PMID:34168145
Therapeutic Targeting of Transcription Factors to Control the Cytokine Release Syndrome in COVID-19. PMID:34163359
Precision omics data integration and analysis with interoperable ontologies and their application for COVID-19 research. PMID:34159360
Side effect prediction based on drug-induced gene expression profiles and random forest with iterative feature selection. PMID:34155353
Node Similarity Based Graph Convolution for Link Prediction in Biological Networks. PMID:34152393
Network-based systems pharmacology reveals heterogeneity in LCK and BCL2 signaling and therapeutic sensitivity of T-cell acute lymphoblastic leukemia. PMID:34151288
Discovery of a Novel Non-Narcotic Analgesic Derived from the CL-20 Explosive: Synthesis, Pharmacology, and Target Identification of Thiowurtzine, a Potent Inhibitor of the Opioid Receptors and the Ion Channels. PMID:34151118
Lumbar cerebrospinal fluid-to-brain extracellular fluid surrogacy is context-specific: insights from LeiCNS-PK3.0 simulations. PMID:34142308
Somatic mutation subtypes of lung adenocarcinoma in East Asian reveal divergent biological characteristics and therapeutic vulnerabilities. PMID:34142036
Genome-scale mechanistic modeling of signaling pathways made easy: A bioconductor/cytoscape/web server framework for the analysis of omic data. PMID:34136096
Prognosis and Characterization of Immune Microenvironment in Acute Myeloid Leukemia Through Identification of an Autophagy-Related Signature. PMID:34135913
A structural deep network embedding model for predicting associations between miRNA and disease based on molecular association network. PMID:34135401
Network module-based drug repositioning for pulmonary arterial hypertension. PMID:34132494
Genome-wide discovery of hidden genes mediating known drug-disease association using KDDANet. PMID:34131148
Influence of CYP2D6 Phenotypes on the Pharmacokinetics of Aripiprazole and Dehydro-Aripiprazole Using a Physiologically Based Pharmacokinetic Approach. PMID:34125422
Bioinformatics, Molecular Docking and Experiments In Vitro Analyze the Prognostic Value of CXC Chemokines in Breast Cancer. PMID:34123826
Based on Plasma Metabonomics and Network Pharmacology Exploring the Therapeutic Mechanism of Gynura procumbens on Type 2 Diabetes. PMID:34122100
Network Pharmacology-Based Validation of the Efficacy of Huiyangjiuji Decoction in the Treatment of Experimental Colitis. PMID:34122086
DeepR2cov: deep representation learning on heterogeneous drug networks to discover anti-inflammatory agents for COVID-19. PMID:34117734
Novel deep learning-based transcriptome data analysis for drug-drug interaction prediction with an application in diabetes. PMID:34116627
Identifying biophysical assays and in silico properties that enrich for slow clearance in clinical-stage therapeutic antibodies. PMID:34116620
Identification of potential diagnostic biomarkers in MMPs for pancreatic carcinoma. PMID:34114996
Transcriptomics-based drug repositioning pipeline identifies therapeutic candidates for COVID-19. PMID:34112877
Investigating the active compounds and mechanism of HuaShi XuanFei formula for prevention and treatment of COVID-19 based on network pharmacology and molecular docking analysis. PMID:34105049
Decoding empagliflozin's molecular mechanism of action in heart failure with preserved ejection fraction using artificial intelligence. PMID:34103605
In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease. PMID:34099985
Predicting anticancer hyperfoods with graph convolutional networks. PMID:34099048
Therapeutic Targeting of Repurposed Anticancer Drugs in Alzheimer's Disease: Using the Multiomics Approach. PMID:34095679
Prediction of drug metabolites using neural machine translation. PMID:34094473
Virtual Screening of FDA-Approved Drugs against Triose Phosphate Isomerase from Entamoeba histolytica and Giardia lamblia Identifies Inhibitors of Their Trophozoite Growth Phase. PMID:34073021
Structure-Based Discovery of ABCG2 Inhibitors: A Homology Protein-Based Pharmacophore Modeling and Molecular Docking Approach. PMID:34071039
A Bittersweet Computational Journey among Glycosaminoglycans. PMID:34063530
DrugComb update: a more comprehensive drug sensitivity data repository and analysis portal. PMID:34060634
Prediction of repurposed drugs for Coronaviruses using artificial intelligence and machine learning. PMID:34055238
A multiple network-based bioinformatics pipeline for the study of molecular mechanisms in oncological diseases for personalized medicine. PMID:34050359
Kuanxiong Aerosol () in Treatment of Angina Pectoris: A Literature Review and Network Pharmacology. PMID:34047948
Network Pharmacology-Based Systematic Analysis of Molecular Mechanisms of Dingji Fumai Decoction for Ventricular Arrhythmia. PMID:34046076
Integrated Strategy of Network Pharmacological Prediction and Experimental Validation Elucidate Possible Mechanism of Bu-Yang Herbs in Treating Postmenopausal Osteoporosis via ESR1. PMID:34045964
Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 Therapeutics. PMID:34041221
CyProduct: A Software Tool for Accurately Predicting the Byproducts of Human Cytochrome P450 Metabolism. PMID:34038112
A Large-Scale Observational Study on the Temporal Trends and Risk Factors of Opioid Overdose: Real-World Evidence for Better Opioids. PMID:34037960
Novel immune engagers and cellular therapies for metastatic castration-resistant prostate cancer: do we take a BiTe or ride BiKEs, TriKEs, and CARs? PMID:34035459
Integrative web-based analysis of omics data for study of drugs against SARS-CoV-2. PMID:34031435
Can pharmaceutical drugs used to treat Covid-19 infection leads to human health risk? A hypothetical study to identify potential risk. PMID:34030377
CYP2D6 phenotype explains reported yohimbine concentrations in four severe acute intoxications. PMID:34027562
e-Graphene: A Computational Platform for the Prediction of Graphene-Based Drug Delivery System by Quantum Genetic Algorithm and Cascade Protocol. PMID:34026728
Integrated Pharmacological Analysis on the Mechanism of Fuyou Formula in Treating Precocious Puberty. PMID:34025416
LigAdvisor: a versatile and user-friendly web-platform for drug design. PMID:34023895
Utilizing graph machine learning within drug discovery and development. PMID:34013350
Host pharmacogenetic factors that may affect liver neoplasm incidence upon using direct-acting antivirals for treating hepatitis C infection. PMID:34013078
Comparative Analysis on Single- and Multiherb Strategies in Coronary Artery Atherosclerosis Therapy. PMID:34012683
Multi-omics data integration and network-based analysis drives a multiplex drug repurposing approach to a shortlist of candidate drugs against COVID-19. PMID:34009288
Investigation of the Mechanism of Traditional Chinese Medicines in Angiogenesis through Network Pharmacology and Data Mining. PMID:34007289
An overview of graph databases and their applications in the biomedical domain. PMID:34003247
Genome-wide association study of more than 40,000 bipolar disorder cases provides new insights into the underlying biology. PMID:34002096
Antiseizure Medication use in Gastric Bypass Patients and Other Post-Surgical Malabsorptive States. PMID:33997757
Structure-based drug repurposing against COVID-19 and emerging infectious diseases: methods, resources and discoveries. PMID:33993214
Drug Repurposing: A Network-based Approach to Amyotrophic Lateral Sclerosis. PMID:33987813
Trifluoromethyl Thianthrenium Triflate: A Readily Available Trifluoromethylating Reagent with Formal CF3+, CF3•, and CF3- Reactivity. PMID:33985330
Knowledge bases and software support for variant interpretation in precision oncology. PMID:33971666
A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers. PMID:33970798
Network Pharmacology-Based Prediction of Mechanism of Shenzhuo Formula for Application to DKD. PMID:33968154
Melatonin: Multi-Target Mechanism Against Diminished Ovarian Reserve Based on Network Pharmacology. PMID:33959095
Fluvoxamine: A Review of Its Mechanism of Action and Its Role in COVID-19. PMID:33959018
Uncovering genetic mechanisms of hypertension through multi-omic analysis of the kidney. PMID:33958779
Prospective Drug Candidates as Human Multidrug Transporter ABCG2 Inhibitors: an In Silico Drug Discovery Study. PMID:33954893
Computational study of zebrafish immune-targeted microarray data for prediction of preventive drug candidates. PMID:33953878
SANCDB: an update on South African natural compounds and their readily available analogs. PMID:33952332
Methods for Molecular Modelling of Protein Complexes. PMID:33950384
Should COVID-19 be branded to viral thrombotic fever? PMID:33950107
GPCR_LigandClassify.py; a rigorous machine learning classifier for GPCR targeting compounds. PMID:33947911
Computational Identification of Potential Anti-Inflammatory Natural Compounds Targeting the p38 Mitogen-Activated Protein Kinase (MAPK): Implications for COVID-19-Induced Cytokine Storm. PMID:33946644
Artificial intelligence-based computational framework for drug-target prioritization and inference of novel repositionable drugs for Alzheimer's disease. PMID:33941241
The Coronavirus Network Explorer: mining a large-scale knowledge graph for effects of SARS-CoV-2 on host cell function. PMID:33941085
Predicting Tumor Cell Response to Synergistic Drug Combinations Using a Novel Simplified Deep Learning Model. PMID:33936513
Prioritizing Molecular Biomarkers in Asthma and Respiratory Allergy Using Systems Biology. PMID:33936056
A SARS-CoV-2 (COVID-19) biological network to find targets for drug repurposing. PMID:33931664
Identifying risk of opioid use disorder for patients taking opioid medications with deep learning. PMID:33930132
IBDDB: a manually curated and text-mining-enhanced database of genes involved in inflammatory bowel disease. PMID:33929018
Transcriptome-Wide Gene Expression in a Murine Model of Ventilator-Induced Lung Injury. PMID:33927789
In Silico Exploration of the Potential Role of Acetaminophen and Pesticides in the Etiology of Autism Spectrum Disorder. PMID:33925648
A Novel Method to Predict Drug-Target Interactions Based on Large-Scale Graph Representation Learning. PMID:33925568
Target Prediction Model for Natural Products Using Transfer Learning. PMID:33924898
Study on the Sleep-Improvement Effects of Hemerocallis citrina Baroni in Drosophila melanogaster and Targeted Screening to Identify Its Active Components and Mechanism. PMID:33920660
Drug Repurposing for COVID-19 Treatment by Integrating Network Pharmacology and Transcriptomics. PMID:33919660
Validation by Molecular Dynamics of the Major Components of Sugarcane Vinasse, On a Surface of Calcium Carbonate (Calcite). PMID:33919518
A Network Medicine Approach for Drug Repurposing in Duchenne Muscular Dystrophy. PMID:33918694
Multicriteria Optimization of Phenolic Compounds Capture from a Sunflower Protein Isolate Production Process by-Product by Adsorption Column and Assessment of Their Antioxidant and Anti-Inflammatory Effects. PMID:33918258
A computational method for drug sensitivity prediction of cancer cell lines based on various molecular information. PMID:33914775
Pathogenic missense protein variants affect different functional pathways and proteomic features than healthy population variants. PMID:33909605
Network medicine framework for identifying drug-repurposing opportunities for COVID-19. PMID:33906951
VirtualTaste: a web server for the prediction of organoleptic properties of chemical compounds. PMID:33905509
External Evaluation of Two Pediatric Population Pharmacokinetics Models of Oral Trimethoprim and Sulfamethoxazole. PMID:33903114
An integrative drug repositioning framework discovered a potential therapeutic agent targeting COVID-19. PMID:33895786
Application of systems biology-based in silico tools to optimize treatment strategy identification in Still's disease. PMID:33892792
Web resources facilitate drug discovery in treatment of COVID-19. PMID:33892145
Network-Based Analysis of Fatal Comorbidities of COVID-19 and Potential Therapeutics. PMID:33891554
NHLBI-CMREF Workshop Report on Pulmonary Vascular Disease Classification: JACC State-of-the-Art Review. PMID:33888254
Development of a Pediatric Relative Bioavailability/Bioequivalence Database and Identification of Putative Risk Factors Associated With Evaluation of Pediatric Oral Products. PMID:33884497
Network Pharmacology Analysis of ZiShenWan for Diabetic Nephropathy and Experimental Verification of Its Anti-Inflammatory Mechanism. PMID:33883881
BC-TFdb: a database of transcription factor drivers in breast cancer. PMID:33882119
Chemoinformatic Analysis of Psychotropic and Antihistaminic Drugs in the Light of Experimental Anti-SARS-CoV-2 Activities. PMID:33880039
Identification of the ZEB2 gene as a potential target for epilepsy therapy and the association between rs10496964 and ZEB2 expression. PMID:33870748
The Use of Traditional Chinese Medicine in Relieving EGFR-TKI-Associated Diarrhea Based on Network Pharmacology and Data Mining. PMID:33868436
An Integrative Pharmacology-Based Strategy to Uncover the Mechanism of Xiong-Pi-Fang in Treating Coronary Heart Disease with Depression. PMID:33867976
SeBioGraph: Semi-supervised Deep Learning for the Graph via Sustainable Knowledge Transfer. PMID:33867966
Clinical pharmacogenomics in action: design, assessment and implementation of a novel pharmacogenetic panel supporting drug selection for diseases of the central nervous system (CNS). PMID:33858454
Drug-Target Interaction Prediction via Dual Laplacian Graph Regularized Logistic Matrix Factorization. PMID:33855072
PaccMannRL: De novo generation of hit-like anticancer molecules from transcriptomic data via reinforcement learning. PMID:33851095
Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein. PMID:33847241
Application of network link prediction in drug discovery. PMID:33845763
Artificial intelligence to deep learning: machine intelligence approach for drug discovery. PMID:33844136
A potentially effective drug for patients with recurrent glioma: sermorelin. PMID:33842627
Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post-translational modification: a multiple target approach. PMID:33842191
A review on compound-protein interaction prediction methods: Data, format, representation and model. PMID:33841755
Exploring the Imbalance of Periodontitis Immune System From the Cellular to Molecular Level. PMID:33841510
Functional annotation of lung cancer‒associated genetic variants by cell type‒specific epigenome and long-range chromatin interactome. PMID:33840167
Cannabidiol inhibits the skeletal muscle Nav1.4 by blocking its pore and by altering membrane elasticity. PMID:33836525
ActiveDriverDB: Interpreting Genetic Variation in Human and Cancer Genomes Using Post-translational Modification Sites and Signaling Networks (2021 Update). PMID:33834021
Fibrotic expression profile analysis reveals repurposed drugs with potential anti-fibrotic mode of action. PMID:33826640
The paradox of autophagy in Tuberous Sclerosis Complex. PMID:33821877
Transcriptomics-based drug repositioning pipeline identifies therapeutic candidates for COVID-19. PMID:33821262
Common genetic variants and pathways in diabetes and associated complications and vulnerability of populations with different ethnic origins. PMID:33820928
Network bioinformatics analysis provides insight into drug repurposing for COVID-19. PMID:33817623
Repurposing of approved drugs with potential to interact with SARS-CoV-2 receptor. PMID:33817352
Validation of an LC-MS/MS Method to Quantify the New TRPC6 Inhibitor SH045 (Larixyl N-methylcarbamate) and Its Application in an Exploratory Pharmacokinetic Study in Mice. PMID:33805686
A Novel Computational Approach for the Discovery of Drug Delivery System Candidates for COVID-19. PMID:33802169
Discovery of potent Covid-19 main protease inhibitors using integrated drug-repurposing strategy. PMID:33797130
Integrative Data Analytic Framework to Enhance Cancer Precision Medicine. PMID:33796878
Assessing the Function of the ZFP90 Variant rs1170426 in SLE and the Association Between SLE Drug Target and Susceptibility Genes. PMID:33796098
The Relevance of Bioinformatics Applications in the Discovery of Vaccine Candidates and Potential Drugs for COVID-19 Treatment. PMID:33795932
Drugmonizome and Drugmonizome-ML: integration and abstraction of small molecule attributes for drug enrichment analysis and machine learning. PMID:33787872
Large-scale labeling and assessment of sex bias in publicly available expression data. PMID:33784977
A Network Pharmacology to Explore the Mechanism of Calculus Bovis in the Treatment of Ischemic Stroke. PMID:33778069
An Open Access Database of Licensed Cancer Drugs. PMID:33776770
Genetic basis of lacunar stroke: a pooled analysis of individual patient data and genome-wide association studies. PMID:33773637
QT prolongation associated with hydroxychloroquine and protease inhibitors in COVID-19. PMID:33768612
Computationally guided high-throughput design of self-assembling drug nanoparticles. PMID:33767382
Natural product fragment combination to performance-diverse pseudo-natural products. PMID:33767198
Glibenclamide, ATP and metformin increases the expression of human bile salt export pump ABCB11. PMID:33763207
Anti-Lung Cancer Targets of Radix Paeoniae Rubra and Biological Molecular Mechanism: Network Pharmacological Analyses and Experimental Validation. PMID:33758512
Analysis of the effects of related fingerprints on molecular similarity using an eigenvalue entropy approach. PMID:33757582
SAveRUNNER: an R-based tool for drug repurposing. PMID:33757425
Pharmacotherapeutic Strategies and New Targets in OCD. PMID:33751503
Elucidation of the Mechanism of Action of Ginseng Against Acute Lung Injury/Acute Respiratory Distress Syndrome by a Network Pharmacology-Based Strategy. PMID:33746744
Molecular Mechanism of Action of Repurposed Drugs and Traditional Chinese Medicine Used for the Treatment of Patients Infected With COVID-19: A Systematic Scoping Review. PMID:33746739
NOGEA: A Network-oriented Gene Entropy Approach for Dissecting Disease Comorbidity and Drug Repositioning. PMID:33744433
Identification of disease treatment mechanisms through the multiscale interactome. PMID:33741907
Drug repurposing against breast cancer by integrating drug-exposure expression profiles and drug-drug links based on graph neural network. PMID:33739367
Prioritizing antiviral drugs against SARS-CoV-2 by integrating viral complete genome sequences and drug chemical structures. PMID:33737523
A landscape for drug-target interactions based on network analysis. PMID:33730052
Side-effects of carbetocin to prevent postpartum hemorrhage: A systematic review and meta-analysis of randomized controlled trials. PMID:33723868
Computational approach to decipher cellular interactors and drug targets during co-infection of SARS-CoV-2, Dengue, and Chikungunya virus. PMID:33723515
Identification of Core Genes and Screening of Potential Targets in Glioblastoma Multiforme by Integrated Bioinformatic Analysis. PMID:33718116
In silico Analyses of Immune System Protein Interactome Network, Single-Cell RNA Sequencing of Human Tissues, and Artificial Neural Networks Reveal Potential Therapeutic Targets for Drug Repurposing Against COVID-19. PMID:33716737
DDIWAS: High-throughput electronic health record-based screening of drug-drug interactions. PMID:33712848
Machine Learning Attempts for Predicting Human Subcutaneous Bioavailability of Monoclonal Antibodies. PMID:33710513
PreDTIs: prediction of drug-target interactions based on multiple feature information using gradient boosting framework with data balancing and feature selection techniques. PMID:33709119
A hijack mechanism of Indian SARS-CoV-2 isolates for relapsing contemporary antiviral therapeutics. PMID:33705994
Drug Repurposing and Polypharmacology to Fight SARS-CoV-2 Through Inhibition of the Main Protease. PMID:33692695
Integrative network analyses of transcriptomics data reveal potential drug targets for acute radiation syndrome. PMID:33692493
Drug Response Pharmacogenetics for 200,000 UK Biobank Participants. PMID:33691016
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms. PMID:33684603
An Update on MRMAssayDB: A Comprehensive Resource for Targeted Proteomics Assays in the Community. PMID:33683131
Systematic insight into the active constituents and mechanism of Guiqi Baizhu for the treatment of gastric cancer. PMID:33682294
Chemical Elicitors Induce Rare Bioactive Secondary Metabolites in Deep-Sea Bacteria under Laboratory Conditions. PMID:33673148
Meta-Analysis of Gene Popularity: Less Than Half of Gene Citations Stem from Gene Regulatory Networks. PMID:33672419
Targeting the Complement Serine Protease MASP-2 as a Therapeutic Strategy for Coronavirus Infections. PMID:33671334
Cellular Fitness Phenotypes of Cancer Target Genes from Oncobiology to Cancer Therapeutics. PMID:33670680
Network Analysis Identifies Drug Targets and Small Molecules to Modulate Apoptosis Resistant Cancers. PMID:33670487
In Silico Screening of the DrugBank Database to Search for Possible Drugs against SARS-CoV-2. PMID:33669720
Knowledge-Guided "Community Network" Analysis Reveals the Functional Modules and Candidate Targets in Non-Small-Cell Lung Cancer. PMID:33669233
LncRNA-mRNA co-expression analysis discovered the diagnostic and prognostic biomarkers and potential therapeutic agents for myocardial infarction. PMID:33668039
Targeting multiple conformations of SARS-CoV2 Papain-Like Protease for drug repositioning: An in-silico study. PMID:33662683
Host Defence RNases as Antiviral Agents against Enveloped Single Stranded RNA Viruses. PMID:33660566
Head to head evaluation of second generation ALK inhibitors brigatinib and alectinib as first-line treatment for ALK+ NSCLC using an in silico systems biology-based approach. PMID:33659043
Single-cell meta-analysis of SARS-CoV-2 entry genes across tissues and demographics. PMID:33654293
Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins. PMID:33652639
Biological impact of mutually exclusive exon switching. PMID:33651795
Analysis of GABRG2 C588T polymorphism in genetic epilepsy and evaluation of GABRG2 in drug treatment. PMID:33650258
Repurposing FDA-approved drugs to fight COVID-19 using in silico methods: Targeting SARS-CoV-2 RdRp enzyme and host cell receptors (ACE2, CD147) through virtual screening and molecular dynamic simulations. PMID:33649734
Molecular mechanisms of An-Chuan Granule for the treatment of asthma based on a network pharmacology approach and experimental validation. PMID:33645621
Pseudo Natural Products-Chemical Evolution of Natural Product Structure. PMID:33644925
Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study. PMID:33644590
Enhancement of the Mechanical and Drug-Releasing Properties of Poloxamer 407 Hydrogels with Casein. PMID:33638121
Bioinformatics analysis of the prognosis and biological significance of VCAN in gastric cancer. PMID:33631054
Drug-Target Interaction Prediction Based on Adversarial Bayesian Personalized Ranking. PMID:33628808
Mechanism of Modified Danggui Sini Decoction for Knee Osteoarthritis Based on Network Pharmacology and Molecular Docking. PMID:33628311
Uncovering the Anti-Lung-Cancer Mechanisms of the Herbal Drug FDY2004 by Network Pharmacology. PMID:33628308
A Network Pharmacology Study on the Molecular Mechanisms of FDY003 for Breast Cancer Treatment. PMID:33628298
Revealing the role of the human blood plasma proteome in obesity using genetic drivers. PMID:33627659
Drug dosing in the critically ill obese patient: a focus on medications for hemodynamic support and prophylaxis. PMID:33622380
Metabolic footprint of aging and obesity in red blood cells. PMID:33609087
Patient-tailored design for selective co-inhibition of leukemic cell subpopulations. PMID:33608276
Virtual screening FDA approved drugs against multiple targets of SARS-CoV-2. PMID:33606912
Public data sources to support systems toxicology applications. PMID:33604492
Identification of potential therapeutic target of naringenin in breast cancer stem cells inhibition by bioinformatics and in vitro studies. PMID:33603536
Identification of potential antivirals against SARS-CoV-2 using virtual screening method. PMID:33594342
A systems-based method to repurpose marketed therapeutics for antiviral use: a SARS-CoV-2 case study. PMID:33593923
TranSynergy: Mechanism-driven interpretable deep neural network for the synergistic prediction and pathway deconvolution of drug combinations. PMID:33577560
Network model-based screen for FDA-approved drugs affecting cardiac fibrosis. PMID:33571402
Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism. PMID:33571132
Integrated network analysis reveals new genes suggesting COVID-19 chronic effects and treatment. PMID:33569598
Exploring the mechanism of Yizhi Tongmai decoction in the treatment of vascular dementia through network pharmacology and molecular docking. PMID:33569466
Systematic Prioritization of Candidate Genes in Disease Loci Identifies TRAFD1 as a Master Regulator of IFNγ Signaling in Celiac Disease. PMID:33569077
A wealth of discovery built on the Human Genome Project - by the numbers. PMID:33568828
ChemSpectra: a web-based spectra editor for analytical data. PMID:33568182
Genetically determined blood pressure, antihypertensive medications, and risk of Alzheimer's disease: a Mendelian randomization study. PMID:33563324
Current and prospective computational approaches and challenges for developing COVID-19 vaccines. PMID:33561453
In silico drug repositioning based on the integration of chemical, genomic and pharmacological spaces. PMID:33557749
A Machine Learning-Based Biological Drug-Target Interaction Prediction Method for a Tripartite Heterogeneous Network. PMID:33553921
The screening and evaluation of potential clinically significant HIV drug combinations against the SARS-CoV-2 virus. PMID:33553571
An explorative approach to understanding individual differences in driving performance and neurocognition in long-term benzodiazepine users. PMID:33547849
Coupled mixed model for joint genetic analysis of complex disorders with two independently collected data sets. PMID:33546598
A Multi-Objective Approach for Drug Repurposing in Preeclampsia. PMID:33546161
Identification of Novel Population-Specific Cell Subsets in Chinese Ulcerative Colitis Patients Using Single-Cell RNA Sequencing. PMID:33545427
Advancement in predicting interactions between drugs used to treat psoriasis and its comorbidities by integrating molecular and clinical resources. PMID:33544847
SAveRUNNER: A network-based algorithm for drug repurposing and its application to COVID-19. PMID:33544720
Generative chemistry: drug discovery with deep learning generative models. PMID:33543405
Prediction of adverse drug reactions based on knowledge graph embedding. PMID:33541342
Genome-scale metabolic modeling reveals SARS-CoV-2-induced metabolic changes and antiviral targets. PMID:33532779
Improving Exposure Assessment Using Non-Targeted and Suspect Screening: The ISO/IEC 17025: 2017 Quality Standard as a Guideline. PMID:33530331
Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection. PMID:33527080
Pharmacophore-guided repurposing of fibrates and retinoids as GPR40 allosteric ligands with activity on insulin release. PMID:33525941
Known Drugs Identified by Structure-Based Virtual Screening Are Able to Bind Sigma-1 Receptor and Increase Growth of Huntington Disease Patient-Derived Cells. PMID:33525510
Exploring the Active Components of Simotang Oral Liquid and Their Potential Mechanism of Action on Gastrointestinal Disorders by Integrating Ultrahigh-Pressure Liquid Chromatography Coupled with Linear Ion Trap-Orbitrap Analysis and Network Pharmacology. PMID:33521474
Pathway-Based Drug-Repurposing Schemes in Cancer: The Role of Translational Bioinformatics. PMID:33520715
In-silico drug repurposing study: Amprenavir, enalaprilat, and plerixafor, potential drugs for destabilizing the SARS-CoV-2 S-protein-angiotensin-converting enzyme 2 complex. PMID:33520633
Screening of potent drug inhibitors against SARS-CoV-2 RNA polymerase: an in silico approach. PMID:33520579
Network Pharmacology Reveals the Mechanism of Activity of Tongqiao Huoxue Decoction Extract Against Middle Cerebral Artery Occlusion-Induced Cerebral Ischemia-Reperfusion Injury. PMID:33519437
In-silico network-based analysis of drugs used against COVID-19: Human well-being study. PMID:33519272
Network Pharmacology-Based Analysis on the Mechanism of Action of Ephedrae Herba-Cinnamomi Ramulus Couplet Medicines in the Treatment for Psoriasis. PMID:33513128
Functional lncRNA-miRNA-mRNA Networks in Response to Baicalein Treatment in Hepatocellular Carcinoma. PMID:33511213
Trans-4-hydroxy-L-proline production by the cyanobacterium Synechocystis sp. PCC 6803. PMID:33511031
Intense bitterness of molecules: Machine learning for expediting drug discovery. PMID:33510862
Gene signature of children with severe respiratory syncytial virus infection. PMID:33510411
Construction of a TF-miRNA-gene feed-forward loop network predicts biomarkers and potential drugs for myasthenia gravis. PMID:33510225
[Pregnancy-preserving and maternal-fetal management in a patient with rare large cell neuroendocrine carcinoma of the uterine cervix]. PMID:33509747
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 2: a discussion of chemical and biological data. PMID:33508423
A Study on the Therapeutic Efficacy of San Zi Yang Qin Decoction for Non-Alcoholic Fatty Liver Disease and the Underlying Mechanism Based on Network Pharmacology. PMID:33505505
A network pharmacology perspective for deciphering potential mechanisms of action of Solanum nigrum L. in bladder cancer. PMID:33494738
RNA dependent RNA polymerase (RdRp) as a drug target for SARS-CoV2. PMID:33491569
Machine learning applications in drug development. PMID:33489002
Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep Learning. PMID:33488387
TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing. PMID:33486956
Frequency of Prescription Claims for Drugs that May Interact with Janus Kinase Inhibitors Among Patients with Rheumatoid Arthritis in the US. PMID:33484433
Cognitive analysis of metabolomics data for systems biology. PMID:33483720
Integrative computational approach identifies drug targets in CD4+ T-cell-mediated immune disorders. PMID:33483502
SNF-NN: computational method to predict drug-disease interactions using similarity network fusion and neural networks. PMID:33482713
Transcriptome network analyses in human coronavirus infections suggest a rational use of immunomodulatory drugs for COVID-19 therapy. PMID:33482326
Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard. PMID:33481596
Small Molecules to Destabilize the ACE2-RBD Complex: A Molecular Dynamics Study for Potential COVID-19 Therapeutics. PMID:33469570
An Integrated Approach to Identify New Anti-Filarial Leads to Treat River Blindness, a Neglected Tropical Disease. PMID:33466870
Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure. PMID:33461600
Large-scale regulatory and signaling network assembly through linked open data. PMID:33459761
Bioinformatics and system biology approach to identify the influences of COVID-19 on cardiovascular and hypertensive comorbidities. PMID:33458761
The inhibitory effects of PGG and EGCG against the SARS-CoV-2 3C-like protease. PMID:33454058
Impact of CNS Diseases on Drug Delivery to Brain Extracellular and Intracellular Target Sites in Human: A "WHAT-IF" Simulation Study. PMID:33451111
Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay. PMID:33446838
Ontological modeling and analysis of experimentally or clinically verified drugs against coronavirus infection. PMID:33441564
Disease severity-specific neutrophil signatures in blood transcriptomes stratify COVID-19 patients. PMID:33441124
Artificial Intelligence in Drug Discovery: A Comprehensive Review of Data-driven and Machine Learning Approaches. PMID:33437151
Network controllability-based algorithm to target personalized driver genes for discovering combinatorial drugs of individual patients. PMID:33434272
Drug repurposing for opioid use disorders: integration of computational prediction, clinical corroboration, and mechanism of action analyses. PMID:33432189
Visualization of very large high-dimensional data sets as minimum spanning trees. PMID:33431043
DTiGEMS+: drug-target interaction prediction using graph embedding, graph mining, and similarity-based techniques. PMID:33431036
A review of computational drug repositioning: strategies, approaches, opportunities, challenges, and directions. PMID:33431024
Review on natural products databases: where to find data in 2020. PMID:33431011
One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome. PMID:33431010
Towards reproducible computational drug discovery. PMID:33430992
ACID: a free tool for drug repurposing using consensus inverse docking strategy. PMID:33430982
Repurposing existing drugs: identification of SARS-CoV-2 3C-like protease inhibitors. PMID:33430659
DF-MDA: An effective diffusion-based computational model for predicting miRNA-disease association. PMID:33429082
Elucidating Solution Structures of Cyclic Peptides Using Molecular Dynamics Simulations. PMID:33426882
Prediction of lncRNA-disease associations via an embedding learning HOPE in heterogeneous information networks. PMID:33425486
Profiling and analysis of chemical compounds using pointwise mutual information. PMID:33423694
Modeling the synergistic properties of drugs in hormonal treatment for prostate cancer. PMID:33422609
Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV-2 spike protein with its target (humanACE2). PMID:33417604
The iPPI-DB initiative: A Community-centered database of Protein-Protein Interaction modulators. PMID:33416858
Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database. PMID:33415989
G protein-coupled receptors: structure- and function-based drug discovery. PMID:33414387
Computational analysis to repurpose drugs for COVID-19 based on transcriptional response of host cells to SARS-CoV-2. PMID:33413329
H2V: a database of human genes and proteins that respond to SARS-CoV-2, SARS-CoV, and MERS-CoV infection. PMID:33413085
Predicting drug-metagenome interactions: Variation in the microbial β-glucuronidase level in the human gut metagenomes. PMID:33411719
Brain Disease Network Analysis to Elucidate the Neurological Manifestations of COVID-19. PMID:33409839
Uncovering the mechanism of Ge-Gen-Qin-Lian decoction for treating ulcerative colitis based on network pharmacology and molecular docking verification. PMID:33409535
Systematic elucidation of the pharmacological mechanisms of Rhynchophylline for treating epilepsy via network pharmacology. PMID:33407404
A comprehensive drug repurposing study for COVID19 treatment: novel putative dihydroorotate dehydrogenase inhibitors show association to serotonin-dopamine receptors. PMID:33406218
In vitro Targeting of Transcription Factors to Control the Cytokine Release Syndrome in COVID-19. PMID:33398281
Comparative metabolomics reveals key pathways associated with the synergistic activity of polymyxin B and rifampicin combination against multidrug-resistant Acinetobacter baumannii. PMID:33387481
In Silico Evaluation of Prospective Anti-COVID-19 Drug Candidates as Potential SARS-CoV-2 Main Protease Inhibitors. PMID:33387249
Network machine learning maps phytochemically rich "Hyperfoods" to fight COVID-19. PMID:33386081
A New Metric Quantifying Chemical and Biological Property of Small Molecule Metabolites and Drugs. PMID:33385011
Discovery of a Bradykinin B2 Partial Agonist Profile of Raloxifene in a Drug Repurposing Campaign. PMID:33383825
SeMPI 2.0-A Web Server for PKS and NRPS Predictions Combined with Metabolite Screening in Natural Product Databases. PMID:33383692
Assessing the Anti-inflammatory Mechanism of Reduning Injection by Network Pharmacology. PMID:33381562
The Underlying Mechanism of Paeonia lactiflora Pall. in Parkinson's Disease Based on a Network Pharmacology Approach. PMID:33381034
High-Throughput CRISPR Screening Identifies Genes Involved in Macrophage Viability and Inflammatory Pathways. PMID:33378675
Concomitant prediction of environmental fate and toxicity of chemical compounds. PMID:33376807
Structural Variability, Expression Profile, and Pharmacogenetic Properties of TMPRSS2 Gene as a Potential Target for COVID-19 Therapy. PMID:33375616
Drug Repurposing Approach against Novel Coronavirus Disease (COVID-19) through Virtual Screening Targeting SARS-CoV-2 Main Protease. PMID:33374717
Chemoinformatics-based enumeration of chemical libraries: a tutorial. PMID:33372622
Metal-Free Electrochemical Synthesis of Sulfonamides Directly from (Hetero)arenes, SO2 , and Amines. PMID:33372349
Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway. PMID:33369426
Unraveling Targetable Systemic and Cell-Type-Specific Molecular Phenotypes of Alzheimer's and Parkinson's Brains With Digital Cytometry. PMID:33362460
Dual inhibition of SARS-CoV-2 spike and main protease through a repurposed drug, rutin. PMID:33357073
Essential interpretations of bioinformatics in COVID-19 pandemic. PMID:33349792
Interferon-inducer antivirals: Potential candidates to combat COVID-19. PMID:33348292
An Investigation of the Molecular Mechanisms Underlying the Analgesic Effect of Jakyak-Gamcho Decoction: A Network Pharmacology Study. PMID:33343676
Mining Natural Products for Macrocycles to Drug Difficult Targets. PMID:33337880
A Network Pharmacology Approach to Explore the Potential Mechanisms of Yifei Sanjie Formula in Treating Pulmonary Fibrosis. PMID:33335558
Gallincin ameliorates colitis-associated inflammation and barrier function in mice based on network pharmacology prediction. PMID:33322986
Differential Co-Expression Analyses Allow the Identification of Critical Signalling Pathways Altered during Tumour Transformation and Progression. PMID:33322692
Integrated Bioinformatics Analysis for the Screening of Associated Pathways and Therapeutic Drugs in Coronavirus Disease 2019. PMID:33309308
A Multi-Omics Analysis of PON1 Lactonase Activity in Relation to Human Health and Disease. PMID:33306925
CEG 2.0: an updated database of clusters of essential genes including eukaryotic organisms. PMID:33306800
PathExt: a general framework for path-based mining of omics-integrated biological networks. PMID:33305329
Whole-genome sequencing analysis of the cardiometabolic proteome. PMID:33303764
New information of dopaminergic agents based on quantum chemistry calculations. PMID:33299000
Are losartan and imatinib effective against SARS-CoV2 pathogenesis? A pathophysiologic-based in silico study. PMID:33294307
Enhancing the Low Oral Bioavailability of Sulpiride via Fast Orally Disintegrating Tablets: Formulation, Optimization and In Vivo Characterization. PMID:33291402
Improving the informativeness of Mendelian disease-derived pathogenicity scores for common disease. PMID:33288751
Proteomic signatures of 16 major types of human cancer reveal universal and cancer-type-specific proteins for the identification of potential therapeutic targets. PMID:33287876
Statin therapy and risk of Alzheimer's and age-related neurodegenerative diseases. PMID:33283039
Study on Medication Rules of Traditional Chinese Medicine against Antineoplastic Drug-Induced Cardiotoxicity Based on Network Pharmacology and Data Mining. PMID:33281914
CovMulNet19, Integrating Proteins, Diseases, Drugs, and Symptoms: A Network Medicine Approach to COVID-19. PMID:33274348
Drug-Drug Interaction Extraction via Recurrent Hybrid Convolutional Neural Networks with an Improved Focal Loss. PMID:33266753
HERB: a high-throughput experiment- and reference-guided database of traditional Chinese medicine. PMID:33264402
HuskinDB, a database for skin permeation of xenobiotics. PMID:33262341
Conserved interactions required for inhibition of the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). PMID:33257760
Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery: In silico Methods and Benchmarking. PMID:33251185
A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19. PMID:33250934
PAGER-CoV: a comprehensive collection of pathways, annotated gene-lists and gene signatures for coronavirus disease studies. PMID:33245774
MarkerDB: an online database of molecular biomarkers. PMID:33245771
Identification of L-asparaginases from Streptomyces strains with competitive activity and immunogenic profiles: a bioinformatic approach. PMID:33240625
Drug-induced liver injury after switching from tamoxifen to anastrozole in a patient with a history of breast cancer being treated for hypertension and diabetes. PMID:33240477
Integration of the Drug-Gene Interaction Database (DGIdb 4.0) with open crowdsource efforts. PMID:33237278
Anti-inflammatory activity of Radix Angelicae biseratae in the treatment of osteoarthritis determined by systematic pharmacology and in vitro experiments. PMID:33235614
Exploring the mechanism of resistance to sorafenib in two hepatocellular carcinoma cell lines. PMID:33234725
Inhibiting the reproduction of SARS-CoV-2 through perturbations in human lung cell metabolic network. PMID:33234678
KIAA0101 as a new diagnostic and prognostic marker, and its correlation with gene regulatory networks and immune infiltrates in lung adenocarcinoma. PMID:33231570
Target-Centered Drug Repurposing Predictions of Human Angiotensin-Converting Enzyme 2 (ACE2) and Transmembrane Protease Serine Subtype 2 (TMPRSS2) Interacting Approved Drugs for Coronavirus Disease 2019 (COVID-19) Treatment through a Drug-Target Interaction Deep Learning Model. PMID:33218024
Network-based approach highlighting interplay among anti-hypertensives: target coding-genes: diseases. PMID:33214616
Pangenome Analysis of Mycobacterium tuberculosis Reveals Core-Drug Targets and Screening of Promising Lead Compounds for Drug Discovery. PMID:33213029
RCSB Protein Data Bank: powerful new tools for exploring 3D structures of biological macromolecules for basic and applied research and education in fundamental biology, biomedicine, biotechnology, bioengineering and energy sciences. PMID:33211854
DEEPScreen: high performance drug-target interaction prediction with convolutional neural networks using 2-D structural compound representations. PMID:33209251
Current Challenges and Opportunities in Designing Protein-Protein Interaction Targeted Drugs. PMID:33209039
Targeting the renin-angiotensin signaling pathway in COVID-19: Unanswered questions, opportunities, and challenges. PMID:33203679
Serum 4β-hydroxycholesterol increases during fluconazole treatment. PMID:33201347
PROMISCUOUS 2.0: a resource for drug-repositioning. PMID:33196798
Network pharmacology evaluation of the active ingredients and potential targets of XiaoLuoWan for application to uterine fibroids. PMID:33196098
Solid Lipid Nanoparticles for Drug Delivery: Pharmacological and Biopharmaceutical Aspects. PMID:33195435
Identifying Effective Antiviral Drugs Against SARS-CoV-2 by Drug Repositioning Through Virus-Drug Association Prediction. PMID:33193695
Identification and Functional Analysis of Long Non-coding RNAs in Autism Spectrum Disorders. PMID:33193567
DLDTI: a learning-based framework for drug-target interaction identification using neural networks and network representation. PMID:33187537
Virtual screening and network pharmacology-based synergistic mechanism identification of multiple components contained in Guanxin V against coronary artery disease. PMID:33187508
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA. PMID:33184722
Identification of a repurposed drug as an inhibitor of Spike protein of human coronavirus SARS-CoV-2 by computational methods. PMID:33184246
Quantitative Structure-Mutation-Activity Relationship Tests (QSMART) model for protein kinase inhibitor response prediction. PMID:33183223
Comprehensive mapping of the human cytokine gene regulatory network. PMID:33179750
Reprofiling of approved drugs against SARS-CoV-2 main protease: an in-silico study. PMID:33179586
Identification of Growth Inhibitors of the Fish Pathogen Saprolegnia parasitica Using in silico Subtractive Proteomics, Computational Modeling, and Biochemical Validation. PMID:33178154
The Interventional Effects of Tubson-2 Decoction on Ovariectomized Rats as Determined by a Combination of Network Pharmacology and Metabolomics. PMID:33178024
A Workflow of Integrated Resources to Catalyze Network Pharmacology Driven COVID-19 Research. PMID:33173863
Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease. PMID:33172092
Biological network analysis with deep learning. PMID:33169146
COVID19 Drug Repository: text-mining the literature in search of putative COVID19 therapeutics. PMID:33166390
Individuating Possibly Repurposable Drugs and Drug Targets for COVID-19 Treatment Through Hypothesis-Driven Systems Medicine Using CoVex. PMID:33164550
CG4928 Is Vital for Renal Function in Fruit Flies and Membrane Potential in Cells: A First In-Depth Characterization of the Putative Solute Carrier UNC93A. PMID:33163493
Application of physiologically based pharmacokinetic modeling for sertraline dosing recommendations in pregnancy. PMID:33159093
Pharmacology-informed prediction of the risk posed to fish by mixtures of non-steroidal anti-inflammatory drugs (NSAIDs) in the environment. PMID:33157376
Single-Cell Techniques and Deep Learning in Predicting Drug Response. PMID:33153777
PubChem in 2021: new data content and improved web interfaces. PMID:33151290
Computational strategies to combat COVID-19: useful tools to accelerate SARS-CoV-2 and coronavirus research. PMID:33147627
A review on drug repurposing applicable to COVID-19. PMID:33147623
Generating Multibillion Chemical Space of Readily Accessible Screening Compounds. PMID:33145486
Network pharmacology and molecular docking analyses on Lianhua Qingwen capsule indicate Akt1 is a potential target to treat and prevent COVID-19. PMID:33140889
Network-based machine learning in colorectal and bladder organoid models predicts anti-cancer drug efficacy in patients. PMID:33127883
In silico identification of Tretinoin as a SARS-CoV-2 envelope (E) protein ion channel inhibitor. PMID:33126128
MASI: microbiota-active substance interactions database. PMID:33125077
Historical Evolution and Provider Awareness of Inactive Ingredients in Oral Medications. PMID:33123783
Designing a Network Proximity-Based Drug Repurposing Strategy for COVID-19. PMID:33123533
Molecular Targets and Pathways Contributing to the Effects of Wenxin Keli on Atrial Fibrillation Based on a Network Pharmacology Approach. PMID:33123211
Prediction of Suicide-Related Events by Analyzing Electronic Medical Records from PTSD Patients with Bipolar Disorder. PMID:33121080
The MemMoRF database for recognizing disordered protein regions interacting with cellular membranes. PMID:33119751
Assessing the biodegradability of common pharmaceutical products (PPs) on the Zambian market. PMID:33117900
Predicting Transdermal Fentanyl Delivery Using Mechanistic Simulations for Tailored Therapy. PMID:33117179
Linking Pharmacogenomic Information on Drug Safety and Efficacy with Ethnic Minority Populations. PMID:33113799
Binding mechanism and structural insights into the identified protein target of COVID-19 and importin-α with in-vitro effective drug ivermectin. PMID:33111618
Checkpoint therapeutic target database (CKTTD): the first comprehensive database for checkpoint targets and their modulators in cancer immunotherapy. PMID:33109630
DrugSpaceX: a large screenable and synthetically tractable database extending drug space. PMID:33104791
In silico identification of drug candidates against COVID-19. PMID:33102688
Understanding Severe Acute Respiratory Syndrome Coronavirus 2 Replication to Design Efficient Drug Combination Therapies. PMID:33099545
System biological investigations of hydroxychloroquine and azithromycin targets and their implications in QT interval prolongation. PMID:33098839
Using drug descriptions and molecular structures for drug-drug interaction extraction from literature. PMID:33098410
RLDOCK: A New Method for Predicting RNA-Ligand Interactions. PMID:33095555
Unravelling the antimicrobial action of antidepressants on gut commensal microbes. PMID:33087796
Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches. PMID:33076254
Structural and molecular basis of the interaction mechanism of selected drugs towards multiple targets of SARS-CoV-2 by molecular docking and dynamic simulation studies- deciphering the scope of repurposed drugs. PMID:33074111
The BioGRID database: A comprehensive biomedical resource of curated protein, genetic, and chemical interactions. PMID:33070389
CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors. PMID:33068433
signatureSearch: environment for gene expression signature searching and functional interpretation. PMID:33068417
Computational Approaches in Preclinical Studies on Drug Discovery and Development. PMID:33062633
Potential Molecular Mechanisms of Chaihu-Shugan-San in Treatment of Breast Cancer Based on Network Pharmacology. PMID:33062007
Comprehensive quantification of fuel use by the failing and nonfailing human heart. PMID:33060364
Web tools to fight pandemics: the COVID-19 experience. PMID:33057582
StreptomeDB 3.0: an updated compendium of streptomycetes natural products. PMID:33051671
Computer-Aided Estimation of Biological Activity Profiles of Drug-Like Compounds Taking into Account Their Metabolism in Human Body. PMID:33050610
INTEDE: interactome of drug-metabolizing enzymes. PMID:33045737
DockCoV2: a drug database against SARS-CoV-2. PMID:33035337
COVID-19: molecular targets, drug repurposing and new avenues for drug discovery. PMID:33027420
Uncovering the protective mechanism of Taohong Siwu decoction against diabetic retinopathy via HIF-1 signaling pathway based on network analysis and experimental validation. PMID:33023593
Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach. PMID:33022569
Remdesivir and COVID-19. PMID:33010833
In-silico drug repurposing study predicts the combination of pirfenidone and melatonin as a promising candidate therapy to reduce SARS-CoV-2 infection progression and respiratory distress caused by cytokine storm. PMID:33006999
iMDA-BN: Identification of miRNA-disease associations based on the biological network and graph embedding algorithm. PMID:33005302
In silico Prediction of New Drug Candidates Against the Multidrug-Resistant and Potentially Zoonotic Fish Pathogen Serotype III Streptococcus agalactiae. PMID:33005185
IL6-mediated HCoV-host interactome regulatory network and GO/Pathway enrichment analysis. PMID:32997660
Network Controllability-Based Prioritization of Candidates for SARS-CoV-2 Drug Repositioning. PMID:32993136
COVID-19 therapy: What weapons do we bring into battle? PMID:32992245
Herbal pair Huangqin-Baishao: mechanisms underlying inflammatory bowel disease by combined system pharmacology and cell experiment approach. PMID:32988394
Named Entity Recognition and Relation Detection for Biomedical Information Extraction. PMID:32984300
Safe Use of Opioids in Chronic Kidney Disease and Hemodialysis Patients: Tips and Tricks for Non-Pain Specialists. PMID:32982255
Covid-19.bioreproducibility.org: A web resource for SARS-CoV-2-related structural models. PMID:32981130
Systems pharmacological study illustrates the immune regulation, anti-infection, anti-inflammation, and multi-organ protection mechanism of Qing-Fei-Pai-Du decoction in the treatment of COVID-19. PMID:32978039
Participation of HHIP Gene Variants in COPD Susceptibility, Lung Function, and Serum and Sputum Protein Levels in Women Exposed to Biomass-Burning Smoke. PMID:32977420
Overview of the First 6 Months of Clinical Trials for COVID-19 Pharmacotherapy: The Most Studied Drugs. PMID:32974268
DPDDI: a deep predictor for drug-drug interactions. PMID:32972364
Comprehensive assessment of side effects in COVID-19 drug pipeline from a network perspective. PMID:32971210
Molecular Features of Non-Selective Small Molecule Antagonists of the Bradykinin Receptors. PMID:32967280
Applications of Genome-Wide Screening and Systems Biology Approaches in Drug Repositioning. PMID:32967266
Pharmacoinformatic Investigation of Medicinal Plants from East Africa. PMID:32964659
Integrative network analysis identifies potential targets and drugs for ovarian cancer. PMID:32958005
Pain management in hidradenitis suppurativa and a proposed treatment algorithm. PMID:32950543
Prediction of potential inhibitors for RNA-dependent RNA polymerase of SARS-CoV-2 using comprehensive drug repurposing and molecular docking approach. PMID:32950529
Multi-omics study for interpretation of genome-wide association study. PMID:32948838
Uncovering New Drug Properties in Target-Based Drug-Drug Similarity Networks. PMID:32947845
Curcumin Inhibits the Primary Nucleation of Amyloid-Beta Peptide: A Molecular Dynamics Study. PMID:32942739
Visual snow syndrome after start of citalopram-novel insights into underlying pathophysiology. PMID:32939564
Mechanisms of indigo naturalis on treating ulcerative colitis explored by GEO gene chips combined with network pharmacology and molecular docking. PMID:32938944
Identification of Potential Drug Targets in Helicobacter pylori Using In Silico Subtractive Proteomics Approaches and Their Possible Inhibition through Drug Repurposing. PMID:32932580
Research on the potential mechanism of Chuanxiong Rhizoma on treating Diabetic Nephropathy based on network pharmacology. PMID:32922187
Predicting the frequencies of drug side effects. PMID:32917868
Comparative host-pathogen protein-protein interaction analysis of recent coronavirus outbreaks and important host targets identification. PMID:32914167
Essentiality and Transcriptome-Enriched Pathway Scores Predict Drug-Combination Synergy. PMID:32906805
The Role of PARP1 in Monocyte and Macrophage Commitment and Specification: Future Perspectives and Limitations for the Treatment of Monocyte and Macrophage Relevant Diseases with PARP Inhibitors. PMID:32900001
Prediction of drug-target interactions from multi-molecular network based on LINE network representation method. PMID:32894154
α-Branched amines by catalytic 1,1-addition of C-H bonds and aminating agents to terminal alkenes. PMID:32879907
Multiomics dissection of molecular regulatory mechanisms underlying autoimmune-associated noncoding SNPs. PMID:32879140
TargetDB: A target information aggregation tool and tractability predictor. PMID:32877430
Soluble ligands as drug targets. PMID:32873970
Literature-Wide Association Studies (LWAS) for a Rare Disease: Drug Repurposing for Inflammatory Breast Cancer. PMID:32872166
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-2. PMID:32866780
HybridSucc: A Hybrid-learning Architecture for General and Species-specific Succinylation Site Prediction. PMID:32861878
ADRML: anticancer drug response prediction using manifold learning. PMID:32859983
Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics. PMID:32859911
Elucidation of the Mechanisms and Molecular Targets of Sanhuang Xiexin Decoction for Type 2 Diabetes Mellitus Based on Network Pharmacology. PMID:32851081
Development of Multiscale Transcriptional Regulatory Network in Esophageal Cancer Based on Integrated Analysis. PMID:32851080
Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method. PMID:32842509
Network Pharmacology to Identify the Pharmacological Mechanisms of a Traditional Chinese Medicine Derived from Trachelospermum jasminoides in Patients with Rheumatoid Arthritis. PMID:32840241
The COVID-19 Drug and Gene Set Library. PMID:32838343
Drug repurposing using computational methods to identify therapeutic options for COVID-19. PMID:32837954
Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2. PMID:32829149
Advances in Genomics for Drug Development. PMID:32824125
Virtual Screening of FDA-Approved Drugs against LasR of Pseudomonas aeruginosa for Antibiofilm Potential. PMID:32824118
A Division of Labor between YAP and TAZ in Non-Small Cell Lung Cancer. PMID:32816858
Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19. PMID:32815481
Comprehensive genome based analysis of Vibrio parahaemolyticus for identifying novel drug and vaccine molecules: Subtractive proteomics and vaccinomics approach. PMID:32813697
An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors. PMID:32807895
Predicting novel drugs for SARS-CoV-2 using machine learning from a >10 million chemical space. PMID:32802980
Enhancing and Complementary Mechanisms of Synergistic Action of Acori Tatarinowii Rhizoma and Codonopsis Radix for Alzheimer's Disease Based on Systems Pharmacology. PMID:32802132
Systemic In Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server. PMID:32786695
GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics. PMID:32786543
Excretory/Secretory Metabolome of the Zoonotic Roundworm Parasite Toxocara canis. PMID:32781793
Pathogenetic profiling of COVID-19 and SARS-like viruses. PMID:32778874
Predictive features of gene expression variation reveal mechanistic link with differential expression. PMID:32767663
A machine learning and network framework to discover new indications for small molecules. PMID:32764756
Existing highly accumulating lysosomotropic drugs with potential for repurposing to target COVID-19. PMID:32763818
A Novel Network Pharmacology Strategy to Decode Metabolic Biomarkers and Targets Interactions for Depression. PMID:32760300
In silico molecular docking analysis for repurposing therapeutics against multiple proteins from SARS-CoV-2. PMID:32758569
Identification of key genes and pathways involved in vitiligo development based on integrated analysis. PMID:32756109
Molecular docking, molecular dynamics simulations and reactivity, studies on approved drugs library targeting ACE2 and SARS-CoV-2 binding with ACE2. PMID:32752951
Probing antiviral drugs against SARS-CoV-2 through virus-drug association prediction based on the KATZ method. PMID:32745502
In Silico Screening of Potential Spike Glycoprotein Inhibitors of SARS-CoV-2 with Drug Repurposing Strategy. PMID:32740825
Screening to identify signals of opioid drug interactions leading to unintentional traumatic injury. PMID:32739738
ACE2 Co-evolutionary Pattern Suggests Targets for Pharmaceutical Intervention in the COVID-19 Pandemic. PMID:32738617
Network Pharmacology-Based Analysis of the Pharmacological Mechanisms of Aloperine on Cardiovascular Disease. PMID:32733582
Structure-based drug repositioning over the human TMPRSS2 protease domain: search for chemical probes able to repress SARS-CoV-2 Spike protein cleavages. PMID:32730844
In vitro and in vivo identification of clinically approved drugs that modify ACE2 expression. PMID:32729248
Drug-target-ADR Network and Possible Implications of Structural Variants in Adverse Events. PMID:32725965
A Network-Based Approach to Explore the Mechanism and Bioactive Compounds of Erzhi Pill against Metabolic Dysfunction-Associated Fatty Liver Disease. PMID:32724826
Identification of prognosis-related genes and construction of multi-regulatory networks in pancreatic cancer microenvironment by bioinformatics analysis. PMID:32724299
In Silico Insights into the SARS CoV-2 Main Protease Suggest NADH Endogenous Defences in the Control of the Pandemic Coronavirus Infection. PMID:32722574
Interplay between Cellular Metabolism and the DNA Damage Response in Cancer. PMID:32722390
Virus-CKB: an integrated bioinformatics platform and analysis resource for COVID-19 research. PMID:32715315
MIPDH: A Novel Computational Model for Predicting microRNA-mRNA Interactions by DeepWalk on a Heterogeneous Network. PMID:32715187
Computational search for potential COVID-19 drugs from FDAapproved drugs and small molecules of natural origin identifies several anti-virals and plant products. PMID:32713863
From Riluzole to Dexpramipexole via Substituted-Benzothiazole Derivatives for Amyotrophic Lateral Sclerosis Disease Treatment: Case Studies. PMID:32707914
Computational drug repurposing for the identification of SARS-CoV-2 main protease inhibitors. PMID:32705942
In silico Drug Repurposing to combat COVID-19 based on Pharmacogenomics of Patient Transcriptomic Data. PMID:32702730
The COVID-19 Gene and Drug Set Library. PMID:32702729
In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors. PMID:32684114
Lessons from Exploring Chemical Space and Chemical Diversity of Propolis Components. PMID:32679731
Synthetic repurposing of drugs against hypertension: a datamining method based on association rules and a novel discrete algorithm. PMID:32677879
High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2. PMID:32668701
Immunoregulatory effects and therapeutic potential of vitamin D in multiple sclerosis. PMID:32668009
Exploring the SARS-CoV-2 virus-host-drug interactome for drug repurposing. PMID:32665542
Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling. PMID:32663517
Integrative pharmacological mechanism of vitamin C combined with glycyrrhizic acid against COVID-19: findings of bioinformatics analyses. PMID:32662814
Network-principled deep generative models for designing drug combinations as graph sets. PMID:32657357
Harnessing endophenotypes and network medicine for Alzheimer's drug repurposing. PMID:32656864
In Silico ADME/Tox Profiling of Natural Products: A Focus on BIOFACQUIM. PMID:32656429
Hepatoprotective effects of Hovenia dulcis seeds against alcoholic liver injury and related mechanisms investigated via network pharmacology. PMID:32655267
Repurpose Open Data to Discover Therapeutics for COVID-19 Using Deep Learning. PMID:32654489
Hybrid phenotype mining method for investigating off-target protein and underlying side effects of anti-tumor immunotherapy. PMID:32646421
DrugSniper, a Tool to Exploit Loss-Of-Function Screens, Identifies CREBBP as a Predictive Biomarker of VOLASERTIB in Small Cell Lung Carcinoma (SCLC). PMID:32645997
Chemical, Physical and Biological Triggers of Evolutionary Conserved Bcl-xL-Mediated Apoptosis. PMID:32630560
Preliminary Virtual Screening Studies to Identify GRP78 Inhibitors Which May Interfere with SARS-CoV-2 Infection. PMID:32630514
Neuropeptide signalling systems - An underexplored target for venom drug discovery. PMID:32619425
Genetically determined blood pressure, antihypertensive drug classes, and risk of stroke subtypes. PMID:32611631
Identification of a druggable binding pocket in the spike protein reveals a key site for existing drugs potentially capable of combating Covid-19 infectivity. PMID:32611313
Mining reported adverse events induced by potential opioid-drug interactions. PMID:32607492
Antioxidant, Physicochemical, and Cellular Secretion of Glucagon-Like Peptide-1 Properties of Oat Bran Protein Hydrolysates. PMID:32604813
Class A G Protein-Coupled Receptor Antagonist Famotidine as a Therapeutic Alternative Against SARS-CoV2: An In Silico Analysis. PMID:32599963
Targeting hub genes and pathways of innate immune response in COVID-19: A network biology perspective. PMID:32599245
A Comprehensive Network Pharmacology-Based Strategy to Investigate Multiple Mechanisms of HeChan Tablet on Lung Cancer. PMID:32595734
ACD: Antimicrobial chemotherapeutics database. PMID:32584882
Prediction of Drug-Target Interactions From Multi-Molecular Network Based on Deep Walk Embedding Model. PMID:32582646
Learning Representations to Predict Intermolecular Interactions on Large-Scale Heterogeneous Molecular Association Network. PMID:32580123
A randomized single-dose, two-period crossover bioequivalence study of two fixed-dose Paracetamol/Orphenadrine combination preparations in healthy volunteers under fasted condition. PMID:32576287
Whole-genome sequence association analysis of blood proteins in a longitudinal wellness cohort. PMID:32576278
In silico analysis for factors affecting anti-malarial penetration into red blood cells. PMID:32576193
Targeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing study. PMID:32573355
Dr AFC: drug repositioning through anti-fibrosis characteristic. PMID:32572450
Targeting the SARS-CoV-2 spike glycoprotein prefusion conformation: virtual screening and molecular dynamics simulations applied to the identification of potential fusion inhibitors. PMID:32565126
Identification of longevity compounds with minimized probabilities of side effects. PMID:32562114
The Performance of Gene Expression Signature-Guided Drug-Disease Association in Different Categories of Drugs and Diseases. PMID:32560162
Computational Drug Repositioning for Chagas Disease Using Protein-Ligand Interaction Profiling. PMID:32560043
Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro). PMID:32552361
Evaluation of 3-Dimensionality in Approved and Experimental Drug Space. PMID:32551014
Potential Antiviral Options against SARS-CoV-2 Infection. PMID:32545799
Repositioning of 8565 Existing Drugs for COVID-19. PMID:32543196
Exploring the potential of laser desorption ionisation time-of-flight mass spectrometry to analyse organic capping agents on inorganic nanoparticle surfaces. PMID:32542454
Bioentity2vec: Attribute- and behavior-driven representation for predicting multi-type relationships between bioentities. PMID:32533701
Detecting Prognosis Risk Biomarkers for Colon Cancer Through Multi-Omics-Based Prognostic Analysis and Target Regulation Simulation Modeling. PMID:32528533
DDIEM: drug database for inborn errors of metabolism. PMID:32527280
Microencapsulation of amorphous solid dispersions of fenretinide enhances drug solubility and release from PLGA in vitro and in vivo. PMID:32525080
Reveal the Regulation Patterns of Prognosis-Related miRNAs and lncRNAs Across Solid Tumors in the Cancer Genome Atlas. PMID:32523951
Zebrafish xenografts as a fast screening platform for bevacizumab cancer therapy. PMID:32523131
Feature selection strategies for drug sensitivity prediction. PMID:32523056
cando.py: Open Source Software for Predictive Bioanalytics of Large Scale Drug-Protein-Disease Data. PMID:32515949
Filovirus Antiviral Activity of Cationic Amphiphilic Drugs Is Associated with Lipophilicity and Ability To Induce Phospholipidosis. PMID:32513799
Drug dosing in the critically ill obese patient-a focus on sedation, analgesia, and delirium. PMID:32513237
Homology Modeling of TMPRSS2 Yields Candidate Drugs That May Inhibit Entry of SARS-CoV-2 into Human Cells. PMID:32511288
Machine-Learning Prediction of Oral Drug-Induced Liver Injury (DILI) via Multiple Features and Endpoints. PMID:32509859
VIRdb: a comprehensive database for interactive analysis of genes/proteins involved in the pathogenesis of vitiligo. PMID:32509450
Tamoxifen induces fatty liver disease in breast cancer through the MAPK8/FoxO pathway. PMID:32508033
PS4DR: a multimodal workflow for identification and prioritization of drugs based on pathway signatures. PMID:32503412
dBMHCC: A comprehensive hepatocellular carcinoma (HCC) biomarker database provides a reliable prediction system for novel HCC phosphorylated biomarkers. PMID:32497121
Coagulation modifiers targeting SARS-CoV-2 main protease Mpro for COVID-19 treatment: an in silico approach. PMID:32490889
Guizhi Fuling Decoction inhibiting the PI3K and MAPK pathways in breast cancer cells revealed by HTS2 technology and systems pharmacology. PMID:32489526
The My Cancer Genome clinical trial data model and trial curation workflow. PMID:32483629
An Informatics-based Approach to Identify Key Pharmacological Components in Drug-Drug Interactions. PMID:32477633
Repurposed Analog of GLP-1 Ameliorates Hyperglycemia in Type 1 Diabetic Mice Through Pancreatic Cell Reprogramming. PMID:32477262
Prediction of Novel Inhibitors of the Main Protease (M-pro) of SARS-CoV-2 through Consensus Docking and Drug Reposition. PMID:32471205
Potential RNA-dependent RNA polymerase inhibitors as prospective therapeutics against SARS-CoV-2. PMID:32469301
Identification of prognostic biomarkers and drug target prediction for colon cancer according to a competitive endogenous RNA network. PMID:32468035
Evaluating drug targets through human loss-of-function genetic variation. PMID:32461653
Extracellular Vesicles in Renal Cell Carcinoma: Multifaceted Roles and Potential Applications Identified by Experimental and Computational Methods. PMID:32457844
An Integrative Pharmacology-Based Analysis of Refined Qingkailing Injection Against Cerebral Ischemic Stroke: A Novel Combination of Baicalin, Geniposide, Cholic Acid, and Hyodeoxycholic Acid. PMID:32457601
In Silico Subtractive Proteomics Approach for Identification of Potential Drug Targets in Staphylococcus saprophyticus. PMID:32455889
Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds. PMID:32455534
An Analysis of the Anti-Neuropathic Effects of Qi She Pill Based on Network Pharmacology. PMID:32454869
A possible strategy to fight COVID-19: Interfering with spike glycoprotein trimerization. PMID:32451080
Chronic Medication Burden and Complexity for US Patients with Type 2 Diabetes Treated with Glucose-Lowering Agents. PMID:32447737
An integrated multi-omics approach identifies the landscape of interferon-α-mediated responses of human pancreatic beta cells. PMID:32444635
Extending the small-molecule similarity principle to all levels of biology with the Chemical Checker. PMID:32440005
TraPS-VarI: Identifying genetic variants altering phosphotyrosine based signalling motifs. PMID:32439998
Serotonin re-uptake transporter gene polymorphisms are associated with imatinib-induced diarrhoea in chronic myeloid leukaemia patients. PMID:32439979
ThETA: transcriptome-driven efficacy estimates for gene-based TArget discovery. PMID:32437556
miRactDB characterizes miRNA-gene relation switch between normal and cancer tissues across pan-cancer. PMID:32436932
Molecular dissection of Chagas induced cardiomyopathy reveals central disease associated and druggable signaling pathways. PMID:32433643
Identifying Drug Targets in Pancreatic Ductal Adenocarcinoma Through Machine Learning, Analyzing Biomolecular Networks, and Structural Modeling. PMID:32425783
Quantifying genetic effects on disease mediated by assayed gene expression levels. PMID:32424349
Comparing Machine Learning Algorithms for Predicting Drug-Induced Liver Injury (DILI). PMID:32422053
Chinese Medicine for Psoriasis Vulgaris Based on Syndrome Pattern: A Network Pharmacological Study. PMID:32419809
Structure-Based Virtual Screening: From Classical to Artificial Intelligence. PMID:32411671
Genome Subtraction and Comparison for the Identification of Novel Drug Targets against Mycobacterium avium subsp. hominissuis. PMID:32408506
iBioProVis: interactive visualization and analysis of compound bioactivity space. PMID:32407491
State-of-the-art tools unveil potent drug targets amongst clinically approved drugs to inhibit helicase in SARS-CoV-2. PMID:32399096
Drug repositioning for psychiatric and neurological disorders through a network medicine approach. PMID:32398742
Potential Drugs Targeting Early Innate Immune Evasion of SARS-Coronavirus 2 via 2'-O-Methylation of Viral RNA. PMID:32397643
Therapeutic targets and signaling mechanisms of vitamin C activity against sepsis: a bioinformatics study. PMID:32393985
Genomics of Blood Pressure and Hypertension: Extending the Mosaic Theory Toward Stratification. PMID:32389342
Network Pharmacology-Based Exploration of Synergistic Mechanism of Guanxin II Formula (II) for Coronary Heart Disease. PMID:32388823
ZiYinHuaTan Recipe Inhibits Cell Proliferation and Promotes Apoptosis in Gastric Cancer by Suppressing PI3K/AKT Pathway. PMID:32382534
Knowledge-based structural models of SARS-CoV-2 proteins and their complexes with potential drugs. PMID:32379896
SIB Literature Services: RESTful customizable search engines in biomedical literature, enriched with automatically mapped biomedical concepts. PMID:32379317
Inferring the role of the microbiome on survival in patients treated with immune checkpoint inhibitors: causal modeling, timing, and classes of concomitant medications. PMID:32375706
Predicting Drug-Disease Associations via Multi-Task Learning Based on Collective Matrix Factorization. PMID:32373595
Toxicomicrobiomics: The Human Microbiome vs. Pharmaceutical, Dietary, and Environmental Xenobiotics. PMID:32372951
PathWalks: identifying pathway communities using a disease-related map of integrated information. PMID:32369599
Towards the routine use of in silico screenings for drug discovery using metabolic modelling. PMID:32369553
MACSNVdb: a high-quality SNV database for interspecies genetic divergence investigation among macaques. PMID:32367112
DRUGPATH: The Drug Gene Pathway Meta-Database. PMID:32365960
PG-path: Modeling and personalizing pharmacogenomics-based pathways. PMID:32365122
A Chemographic Audit of anti-Coronavirus Structure-activity Information from Public Databases (ChEMBL). PMID:32363750
Genomics functional analysis and drug screening of SARS-CoV-2. PMID:32363223
A network pharmacology-based study on Alzheimer disease prevention and treatment of Qiong Yu Gao. PMID:32351618
TCMIO: A Comprehensive Database of Traditional Chinese Medicine on Immuno-Oncology. PMID:32351388
Predicting potential adverse events using safety data from marketed drugs. PMID:32349656
Uncovering the mechanism of the effects of Paeoniae Radix Alba on iron-deficiency anaemia through a network pharmacology-based strategy. PMID:32345291
Mining Drug-Target Associations in Cancer: Analysis of Gene Expression and Drug Activity Correlations. PMID:32344870
A Novel Combination of Vitamin C, Curcumin and Glycyrrhizic Acid Potentially Regulates Immune and Inflammatory Response Associated with Coronavirus Infections: A Perspective from System Biology Analysis. PMID:32344708
Structurally unique PARP-1 inhibitors for the treatment of prostate cancer. PMID:32342655
Drug Research Meets Network Science: Where Are We? PMID:32338900
Identification of therapeutics that target eEF1A2 and upregulate utrophin A translation in dystrophic muscles. PMID:32332749
Liganding Functional Tyrosine Sites on Proteins Using Sulfur-Triazole Exchange Chemistry. PMID:32329615
Mechanisms of Action of Autophagy Modulators Dissected by Quantitative Systems Pharmacology Analysis. PMID:32325894
BioConceptVec: Creating and evaluating literature-based biomedical concept embeddings on a large scale. PMID:32324731
Genome‑wide DNA methylation regulation analysis of long non‑coding RNAs in glioblastoma. PMID:32319552
Novel Target Exploration from Hypothetical Proteins of Klebsiella pneumoniae MGH 78578 Reveals a Protein Involved in Host-Pathogen Interaction. PMID:32318354
Predicting miRNA-disease association from heterogeneous information network with GraRep embedding model. PMID:32313121
RA-map: building a state-of-the-art interactive knowledge base for rheumatoid arthritis. PMID:32311035
DES-ROD: Exploring Literature to Develop New Links between RNA Oxidation and Human Diseases. PMID:32308806
Drug-Target Interaction Network Analysis of Gene-Phenotype Connectivity Maintained by Genistein. PMID:32298608
Pharmacoepidemiologic Screening of Potential Oral Anticoagulant Drug Interactions Leading to Thromboembolic Events. PMID:32275326
Prediction of antiviral drugs against African swine fever viruses based on protein-protein interaction analysis. PMID:32274268
Targeting SARS-CoV-2: a systematic drug repurposing approach to identify promising inhibitors against 3C-like proteinase and 2'-O-ribose methyltransferase. PMID:32266873
Supportive care medications coinciding with chemotherapy among children with hematologic malignancy. PMID:32264729
Cell death and survival due to cytotoxic exposure modelled as a two-state Ising system. PMID:32257323
An Integrated Pharmacology-Based Analysis for Antidepressant Mechanism of Chinese Herbal Formula Xiao-Yao-San. PMID:32256358
Master Regulator Analysis of the SARS-CoV-2/Human Interactome. PMID:32244779
Quantification for non-targeted LC/MS screening without standard substances. PMID:32242073
Dense module searching for gene networks associated with multiple sclerosis. PMID:32241259
The First 75 Days of Novel Coronavirus (SARS-CoV-2) Outbreak: Recent Advances, Prevention, and Treatment. PMID:32235575
Immediate Adaptation Analysis Implicates BCL6 as an EGFR-TKI Combination Therapy Target in NSCLC. PMID:32234966
MeSHHeading2vec: a new method for representing MeSH headings as vectors based on graph embedding algorithm. PMID:32232320
A Definition of "Multitargeticity": Identifying Potential Multitarget and Selective Ligands Through a Vector Analysis. PMID:32232029
A key genomic signature associated with lymphovascular invasion in head and neck squamous cell carcinoma. PMID:32228488
NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment. PMID:32226594
QuartataWeb: Integrated Chemical-Protein-Pathway Mapping for Polypharmacology and Chemogenomics. PMID:32221612
Environmental Risk and Risk of Resistance Selection Due to Antimicrobials' Occurrence in Two Polish Wastewater Treatment Plants and Receiving Surface Water. PMID:32213976
Construction of Glycometabolism- and Hormone-Related lncRNA-Mediated Feedforward Loop Networks Reveals Global Patterns of lncRNAs and Drug Repurposing in Gestational Diabetes. PMID:32210913
Analysis of Dual Class I Histone Deacetylase and Lysine Demethylase Inhibitor Domatinostat (4SC-202) on Growth and Cellular and Genomic Landscape of Atypical Teratoid/Rhabdoid. PMID:32210076
Network-based computational approach to identify genetic links between cardiomyopathy and its risk factors. PMID:32196466
Modeling Oncolytic Viral Therapy, Immune Checkpoint Inhibition, and the Complex Dynamics of Innate and Adaptive Immunity in Glioblastoma Treatment. PMID:32194436
Prediction of Side Effects Using Comprehensive Similarity Measures. PMID:32190647
SAEROF: an ensemble approach for large-scale drug-disease association prediction by incorporating rotation forest and sparse autoencoder deep neural network. PMID:32188871
Machine Learning Uncovers Food- and Excipient-Drug Interactions. PMID:32187543
Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace. PMID:32187356
Coupled matrix-matrix and coupled tensor-matrix completion methods for predicting drug-target interactions. PMID:32186716
Reveals of New Candidate Active Components in Hemerocallis Radix and Its Anti-Depression Action of Mechanism Based on Network Pharmacology Approach. PMID:32182911
Ultimate Eradication of the Ciprofloxacin Antibiotic from the Ecosystem by Nanohybrid GO/O-CNTs. PMID:32175493
A learning based framework for diverse biomolecule relationship prediction in molecular association network. PMID:32170157
Diverse types of genomic evidence converge on alcohol use disorder risk genes. PMID:32170004
The Glycine Receptor Allosteric Ligands Library (GRALL). PMID:32163115
A widespread role for SLC transmembrane transporters in resistance to cytotoxic drugs. PMID:32152546
Systems Biology Analysis Reveals Eight SLC22 Transporter Subgroups, Including OATs, OCTs, and OCTNs. PMID:32150922
How polypharmacologic is each chemogenomics library? PMID:32149277
Automated recognition of functional compound-protein relationships in literature. PMID:32126064
PHARMIP: An insilico method to predict genetics that underpin adverse drug reactions. PMID:32123669
An Investigation of the Mechanism of Rapid Relief of Ulcerative Colitis Induced by Five-flavor Sophora Flavescens Enteric-coated Capsules Based on Network Pharmacology. PMID:32116186
Exploration of the Molecular Mechanism of FUZI (Aconiti Lateralis Radix Praeparata) in Allergic Rhinitis Treatment Based on Network Pharmacology. PMID:32114589
Disparity between Inter-Patient Molecular Heterogeneity and Repertoires of Target Drugs Used for Different Types of Cancer in Clinical Oncology. PMID:32111026
Phenotyping Reveals Targets of a Pseudo-Natural-Product Autophagy Inhibitor. PMID:32108411
When Does the IC50 Accurately Assess the Blocking Potency of a Drug? PMID:32105478
Network Pharmacology-Based Investigation of the System-Level Molecular Mechanisms of the Hematopoietic Activity of Samul-Tang, a Traditional Korean Herbal Formula. PMID:32104198
Discovery and development of safe-in-man broad-spectrum antiviral agents. PMID:32081774
Heterogeneous Network Model to Identify Potential Associations Between Plasmodium vivax and Human Proteins. PMID:32075230
Striking essential oil: tapping into a largely unexplored source for drug discovery. PMID:32071337
A Proteotranscriptomic-Based Computational Drug-Repositioning Method for Alzheimer's Disease. PMID:32063857
Oral Yohimbine as a New Probe Drug to Predict CYP2D6 Activity: Results of a Fixed-Sequence Phase I Trial. PMID:32060866
A systems approach to infectious disease. PMID:32060427
In-silico simulated prototype-patients using TPMS technology to study a potential adverse effect of sacubitril and valsartan. PMID:32053711
Computational discovery of therapeutic candidates for preventing preterm birth. PMID:32051340
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2. PMID:32043883
Classification of Trispanins: A Diverse Group of Proteins That Function in Membrane Synthesis and Transport Mechanisms. PMID:32039202
Quantifying Gene Essentiality Based on the Context of Cellular Components. PMID:32038710
Is There a Role for Dual PI3K/mTOR Inhibitors for Patients Affected with Lymphoma? PMID:32033478
Informatics investigations into anti-thyroid drug induced agranulocytosis associated with multiple HLA-B alleles. PMID:32027661
Understanding Failure and Improving Treatment Using HDAC Inhibitors for Prostate Cancer. PMID:32019149
Applying whole-genome sequencing in relation to phenotype and outcomes in siblings with cystic fibrosis. PMID:32014855
Integrated Computational Approaches and Tools forAllosteric Drug Discovery. PMID:32013012
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. PMID:32002781
Identification and characterization of methylation-mediated transcriptional dysregulation dictate methylation roles in preeclampsia. PMID:32000849
Identification of Drug-Disease Associations Using Information of Molecular Structures and Clinical Symptoms via Deep Convolutional Neural Network. PMID:31998700
Personalized Treatment of H3K27M-Mutant Pediatric Diffuse Gliomas Provides Improved Therapeutic Opportunities. PMID:31998633
Systematic Elucidation of the Potential Mechanism of Erzhi Pill against Drug-Induced Liver Injury via Network Pharmacology Approach. PMID:31998398
PIM1, CYP1B1, and HSPA2 Targeted by Quercetin Play Important Roles in Osteoarthritis Treatment by Achyranthes bidentata. PMID:31998395
Optimal doses of antidepressants in dependence on age: Combined covariate actions in Bayesian network meta-analysis. PMID:31993575
Evidence-Based Network Approach to Recommending Targeted Cancer Therapies. PMID:31990579
Investigations of Piperazine Derivatives as Intestinal Permeation Enhancers in Isolated Rat Intestinal Tissue Mucosae. PMID:31989362
A Discovery of Clinically Approved Formula FBRP for Repositioning to Treat HCC by Inhibiting PI3K/AKT/NF-κB Activation. PMID:31982775
Sepsis-associated acute respiratory distress syndrome in individuals of European ancestry: a genome-wide association study. PMID:31982041
Hepatotoxicity Modeling Using Counter-Propagation Artificial Neural Networks: Handling an Imbalanced Classification Problem. PMID:31979300
Network-based prediction of drug-target interactions using an arbitrary-order proximity embedded deep forest. PMID:31971579
In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs. PMID:31970149
A Multi-Omics Interpretable Machine Learning Model Reveals Modes of Action of Small Molecules. PMID:31969612
Tissue-guided LASSO for prediction of clinical drug response using preclinical samples. PMID:31967990
Machine learning approaches and databases for prediction of drug-target interaction: a survey paper. PMID:31950972
Synergistic Effect of Network-Based Multicomponent Drugs: An Investigation on the Treatment of Non-Small-Cell Lung Cancer with Compound Liuju Formula. PMID:31949474
Combined network pharmacology and virtual reverse pharmacology approaches for identification of potential targets to treat vascular dementia. PMID:31937840
A practical view of fine-mapping and gene prioritization in the post-genome-wide association era. PMID:31937202
Uncovering the Pharmacological Mechanism of Stemazole in the Treatment of Neurodegenerative Diseases Based on a Network Pharmacology Approach. PMID:31936558
CMTTdb: the cancer molecular targeted therapy database. PMID:31930068
Ecotoxicological study of six drugs in Aliivibrio fischeri, Daphnia magna and Raphidocelis subcapitata. PMID:31925696
Construction of asthma related competing endogenous RNA network revealed novel long non-coding RNAs and potential new drugs. PMID:31924195
Integrative Construction and Analysis of Molecular Association Network in Human Cells by Fusing Node Attribute and Behavior Information. PMID:31923739
Identification of biomarkers and drug repurposing candidates based on an immune-, inflammation- and membranous glomerulonephritis-associated triplets network for membranous glomerulonephritis. PMID:31910852
Network Pharmacology Approach Reveals the Potential Immune Function Activation and Tumor Cell Apoptosis Promotion of Xia Qi Decoction in Lung Cancer. PMID:31905767
Machine and deep learning approaches for cancer drug repurposing. PMID:31904426
Mechanisms of increased bioavailability through amorphous solid dispersions: a review. PMID:31885288
Database of adverse events associated with drugs and drug combinations. PMID:31882773
Old drug repositioning and new drug discovery through similarity learning from drug-target joint feature spaces. PMID:31881829
Propensity score-adjusted three-component mixture model for drug-drug interaction data mining in FDA Adverse Event Reporting System. PMID:31880829
Homogeneous antibody-drug conjugates: DAR 2 anti-HER2 obtained by conjugation on isolated light chain followed by mAb assembly. PMID:31876436
DDIGIP: predicting drug-drug interactions based on Gaussian interaction profile kernels. PMID:31874609
DDI-PULearn: a positive-unlabeled learning method for large-scale prediction of drug-drug interactions. PMID:31870276
Functional analysis of Rossmann-like domains reveals convergent evolution of topology and reaction pathways. PMID:31869345
Expanding Coverage of Oncology Drugs in an Aging, Upper-Middle-Income Country: Analyses of Public and Private Expenditures in Chile. PMID:31860377
Evaluation of knowledge graph embedding approaches for drug-drug interaction prediction in realistic settings. PMID:31852427
Evaluating the consistency of large-scale pharmacogenomic studies. PMID:31846027
Regulation of antibody-mediated complement-dependent cytotoxicity by modulating the intrinsic affinity and binding valency of IgG for target antigen. PMID:31829766
Emerging Challenges to the Safe and Effective Use of Methadone for Cancer-Related Pain in Paediatric and Adult Patient Populations. PMID:31820362
Deep learning of pharmacogenomics resources: moving towards precision oncology. PMID:31813953
Sequence-Derived Markers of Drug Targets and Potentially Druggable Human Proteins. PMID:31803227
PGxMine: Text mining for curation of PharmGKB. PMID:31797632
Withdrawn medicines included in the essential medicines lists of 136 countries. PMID:31791048
Construction and Analysis of Molecular Association Network by Combining Behavior Representation and Node Attributes. PMID:31788002
Qualitative transcriptional signature for predicting pathological response of colorectal cancer to FOLFOX therapy. PMID:31785020
An Autophagy Modifier Screen Identifies Small Molecules Capable of Reducing Autophagosome Accumulation in a Model of CLN3-Mediated Neurodegeneration. PMID:31783699
BIOPEP-UWM Database of Bioactive Peptides: Current Opportunities. PMID:31783634
A Network Pharmacology Approach to Uncover the Molecular Mechanisms of Herbal Formula Kang-Bai-Ling for Treatment of Vitiligo. PMID:31781265
Pharmacogenetics of amfepramone in healthy Mexican subjects reveals potential markers for tailoring pharmacotherapy of obesity: results of a randomised trial. PMID:31780765
An omics perspective on drug target discovery platforms. PMID:31774113
Systematically Prioritizing Candidates in Genome-Based Drug Repurposing. PMID:31769998
Global targeting of functional tyrosines using sulfur-triazole exchange chemistry. PMID:31768034
Current computational methods for predicting protein interactions of natural products. PMID:31762960
MiRNA therapeutics based on logic circuits of biological pathways. PMID:31757209
Predicting drug-disease associations via sigmoid kernel-based convolutional neural networks. PMID:31747915
Pharmacological manipulations of judgement bias: A systematic review and meta-analysis. PMID:31747552
A network-based approach to identify deregulated pathways and drug effects in metabolic syndrome. PMID:31740673
Current developments in Coot for macromolecular model building of Electron Cryo-microscopy and Crystallographic Data. PMID:31730249
The assessment of efficient representation of drug features using deep learning for drug repositioning. PMID:31726977
A Direct Compression Matrix Made from Xanthan Gum and Low Molecular Weight Chitosan Designed to Improve Compressibility in Controlled Release Tablets. PMID:31726799
Mapping the perturbome network of cellular perturbations. PMID:31723137
Effects of Eucalypt Plant Monoterpenes on Koala (Phascolarctos Cinereus) Cytokine Expression In Vitro. PMID:31719541
Targeted Drug-Loaded Chemical Probe Staining Assay to Predict Therapy Response and Function as an Independent Pathological Marker. PMID:31715498
Small molecule screening identifies inhibitors of the Epstein-Barr virus deubiquitinating enzyme, BPLF1. PMID:31711927
Pan-Cancer Analysis of Potential Synthetic Lethal Drug Targets Specific to Alterations in DNA Damage Response. PMID:31709193
Comorbidity of asthma and hypertension may be mediated by shared genetic dysregulation and drug side effects. PMID:31705029
Ruxolitinib binding to human serum albumin: bioinformatics, biochemical and functional characterization in JAK2V617F+ cell models. PMID:31704999
Therapeutic target database 2020: enriched resource for facilitating research and early development of targeted therapeutics. PMID:31691823
PDBe: improved findability of macromolecular structure data in the PDB. PMID:31691821
Combination of Gemcitabine with Cell-Penetrating Peptides: A Pharmacokinetic Approach Using In Silico Tools. PMID:31690028
Coupled Genome-Wide DNA Methylation and Transcription Analysis Identified Rich Biomarkers and Drug Targets in Triple-Negative Breast Cancer. PMID:31690011
'One DB to rule them all'-the RING: a Regulatory INteraction Graph combining TFs, genes/proteins, SNPs, diseases and drugs. PMID:31682269
Discovery of Human Signaling Systems: Pairing Peptides to G Protein-Coupled Receptors. PMID:31675498
The actinobacterium Tsukamurella paurometabola has a functionally divergent arylamine N-acetyltransferase (NAT) homolog. PMID:31673919
SL-BioDP: Multi-Cancer Interactive Tool for Prediction of Synthetic Lethality and Response to Cancer Treatment. PMID:31671773
Identification of STAB1 in Multiple Datasets as a Prognostic Factor for Cytogenetically Normal AML: Mechanism and Drug Indications. PMID:31670197
SIGNOR 2.0, the SIGnaling Network Open Resource 2.0: 2019 update. PMID:31665520
CARD 2020: antibiotic resistome surveillance with the comprehensive antibiotic resistance database. PMID:31665441
DrugCombDB: a comprehensive database of drug combinations toward the discovery of combinatorial therapy. PMID:31665429
Network inference with ensembles of bi-clustering trees. PMID:31660848
Gvoke HypoPen: An Auto-Injector Containing an Innovative, Liquid-Stable Glucagon Formulation for Use in Severe Acute Hypoglycemia. PMID:31660016
Pathway Commons 2019 Update: integration, analysis and exploration of pathway data. PMID:31647099
Multi-tissue network analysis for drug prioritization in knee osteoarthritis. PMID:31645614
ExonSkipDB: functional annotation of exon skipping event in human. PMID:31642488
Network Pharmacology Reveals the Molecular Mechanism of Cuyuxunxi Prescription in Promoting Wound Healing in Patients with Anal Fistula. PMID:31636684
RedMed: Extending drug lexicons for social media applications. PMID:31627020
Comparison of Large Chemical Spaces. PMID:31620241
Biological Network Approaches and Applications in Rare Disease Studies. PMID:31614842
An Integrated System Biology Approach Yields Drug Repositioning Candidates for the Treatment of Heart Failure. PMID:31608126
Bioinformatic Exploration of Metal-Binding Proteome of Zoonotic Pathogen Orientia tsutsugamushi. PMID:31608099
Deciphering the Pharmacological Mechanisms of the Huayu-Qiangshen-Tongbi Formula Through Integrating Network Pharmacology and In Vitro Pharmacological Investigation. PMID:31607918
PathBank: a comprehensive pathway database for model organisms. PMID:31602464
MetaMed: Linking Microbiota Functions with Medicine Therapeutics. PMID:31594829
Graph embedding on biomedical networks: methods, applications and evaluations. PMID:31584634
gutMDisorder: a comprehensive database for dysbiosis of the gut microbiota in disorders and interventions. PMID:31584099
A Novel Small Molecule Inhibits Tumor Growth and Synergizes Effects of Enzalutamide on Prostate Cancer. PMID:31582422
Skin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction Reliability. PMID:31569429
IFN-γ enhances cell-mediated cytotoxicity against keratinocytes via JAK2/STAT1 in lichen planus. PMID:31554739
A Free Web-Based Protocol to Assist Structure-Based Virtual Screening Experiments. PMID:31546814
Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity. PMID:31541145
Application of the SwissDrugDesign Online Resources in Virtual Screening. PMID:31540350
Gastric cancer during pregnancy: A report on 13 cases and review of the literature with focus on chemotherapy during pregnancy. PMID:31529466
Risk of rhabdomyolysis with donepezil compared with rivastigmine or galantamine: a population-based cohort study. PMID:31527187
Big Data and Artificial Intelligence Modeling for Drug Discovery. PMID:31518513
A Multi-Label Learning Framework for Drug Repurposing. PMID:31505805
Machine learning-based chemical binding similarity using evolutionary relationships of target genes. PMID:31504818
VARIDT 1.0: variability of drug transporter database. PMID:31495872
Multi-residue ultra-performance liquid chromatography coupled with tandem mass spectrometry method for comprehensive multi-class anthropogenic compounds of emerging concern analysis in a catchment-based exposure-driven study. PMID:31494686
Development of a physiologically based pharmacokinetic model for intravenous lenalidomide in mice. PMID:31493176
Molecular Docking: Shifting Paradigms in Drug Discovery. PMID:31487867
Computational Drug Repurposing Algorithm Targeting TRPA1 Calcium Channel as a Potential Therapeutic Solution for Multiple Sclerosis. PMID:31480671
Highlights in Resistance Mechanism Pathways for Combination Therapy. PMID:31480389
Executable pathway analysis using ensemble discrete-state modeling for large-scale data. PMID:31479446
Quantifying Risk Pathway Crosstalk Mediated by miRNA to Screen Precision drugs for Breast Cancer Patients. PMID:31466383
Large-Scale Target Identification of Herbal Medicine Using a Reverse Docking Approach. PMID:31460061
Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from Publications. PMID:31453694
Comparisons of in vitro Fick's first law, lipolysis, and in vivo rat models for oral absorption on BCS II drugs in SNEDDS. PMID:31440045
Dexmedetomidine extraction by the extracorporeal membrane oxygenation circuit: results from an in vitro study. PMID:31431126
Molecular modeling of four Dermaseptin-related peptides of the gliding tree frog Agalychnis spurrelli. PMID:31422479
Bleomycin Induces Drug Efflux in Lungs. A Pitfall for Pharmacological Studies of Pulmonary Fibrosis. PMID:31419911
Reverse vaccinology and subtractive genomics reveal new therapeutic targets against Mycoplasma pneumoniae: a causative agent of pneumonia. PMID:31417766
The Methodological Trends of Traditional Herbal Medicine Employing Network Pharmacology. PMID:31412658
CDEK: Clinical Drug Experience Knowledgebase. PMID:31411687
Using Twitter to Understand the Human Bowel Disease Community: Exploratory Analysis of Key Topics. PMID:31411142
Construction and Comprehensive Analysis of a Molecular Association Network via lncRNA-miRNA -Disease-Drug-Protein Graph. PMID:31405040
Reliable Target Prediction of Bioactive Molecules Based on Chemical Similarity Without Employing Statistical Methods. PMID:31404334
PUG-View: programmatic access to chemical annotations integrated in PubChem. PMID:31399858
Novel deep learning model for more accurate prediction of drug-drug interaction effects. PMID:31387547
Novel natural and synthetic inhibitors of solute carriers SGLT1 and SGLT2. PMID:31384471
Artificial Intelligence for Drug Toxicity and Safety. PMID:31383376
Identification of Prognostic Biomarkers and Drugs Targeting Them in Colon Adenocarcinoma: A Bioinformatic Analysis. PMID:31370719
Detecting drug-drug interactions using artificial neural networks and classic graph similarity measures. PMID:31369568
A Web Tool for Ranking Candidate Drugs Against a Selected Disease Based on a Combination of Functional and Structural Criteria. PMID:31360332
Physiologically Based Pharmacokinetic Modelling to Describe the Pharmacokinetics of Risperidone and 9-Hydroxyrisperidone According to Cytochrome P450 2D6 Phenotypes. PMID:31359271
Herb-Induced Liver Injury: Phylogenetic Relationship, Structure-Toxicity Relationship, and Herb-Ingredient Network Analysis. PMID:31349548
Five-Feature Model for Developing the Classifier for Synergistic vs. Antagonistic Drug Combinations Built by XGBoost. PMID:31338106
Repurposing antihypertensive drugs for the prevention of Alzheimer's disease: a Mendelian randomization study. PMID:31335937
Insights about multi-targeting and synergistic neuromodulators in Ayurvedic herbs against epilepsy: integrated computational studies on drug-target and protein-protein interaction networks. PMID:31332210
Prediction of Tissue-Plasma Partition Coefficients Using Microsomal Partitioning: Incorporation into Physiologically based Pharmacokinetic Models and Steady-State Volume of Distribution Predictions. PMID:31324699
Antipsychotic agent pimozide promotes reversible proliferative suppression by inducing cellular quiescence in liver cancer. PMID:31322218
Identifying potential drug targets in hepatocellular carcinoma based on network analysis and one-class support vector machine. PMID:31320657
In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA). PMID:31311157
MycoResistance: a curated resource of drug resistance molecules in Mycobacteria. PMID:31290951
NU-6027 Inhibits Growth of Mycobacterium tuberculosis by Targeting Protein Kinase D and Protein Kinase G. PMID:31285226
HyperFoods: Machine intelligent mapping of cancer-beating molecules in foods. PMID:31270435
Exploring the druggable space around the Fanconi anemia pathway using machine learning and mechanistic models. PMID:31266445
Metabolomic profiling of the excretory-secretory products of hookworm and whipworm. PMID:31254203
MolMeDB: Molecules on Membranes Database. PMID:31250015
GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism. PMID:31249827
Virtual screening of novel compounds as potential ER-alpha inhibitors. PMID:31249434
Predicting gastrointestinal drug effects using contextualized metabolic models. PMID:31242176
Identification of small molecule enzyme inhibitors as broad-spectrum anthelmintics. PMID:31235822
Molecular Informatics Studies of the Iron-Dependent Regulator (ideR) Reveal Potential Novel Anti-Mycobacterium ulcerans Natural Product-Derived Compounds. PMID:31234337
Environmental Risk Assessment for the Active Pharmaceutical Ingredient Mycophenolic Acid in European Surface Waters. PMID:31225916
Do Zebrafish Obey Lipinski Rules? PMID:31223462
Literature-Based Enrichment Insights into Redox Control of Vascular Biology. PMID:31223421
Active repurposing of drug candidates for melanoma based on GWAS, PheWAS and a wide range of omics data. PMID:31221082
Gradient Boosting Decision Tree-Based Method for Predicting Interactions Between Target Genes and Drugs. PMID:31214240
Pyrimidine biosynthesis in pathogens - Structures and analysis of dihydroorotases from Yersinia pestis and Vibrio cholerae. PMID:31207330
Pathway Interactions Based on Drug-Induced Datasets. PMID:31205412
Harnessing Human Microphysiology Systems as Key Experimental Models for Quantitative Systems Pharmacology. PMID:31201557
Ligands and Receptors with Broad Binding Capabilities Have Common Structural Characteristics: An Antibiotic Design Perspective. PMID:31188598
Sleep in the United States Military. PMID:31185484
ResMarkerDB: a database of biomarkers of response to antibody therapy in breast and colorectal cancer. PMID:31169290
Mapping human microbiome drug metabolism by gut bacteria and their genes. PMID:31158845
HNCDB: An Integrated Gene and Drug Database for Head and Neck Cancer. PMID:31139565
The Repurposed Drug Disulfiram Inhibits Urease and Aldehyde Dehydrogenase and Prevents In Vitro Growth of the Oomycete Pythium insidiosum. PMID:31138572
Cannabinoids: Current and Future Options to Treat Chronic and Chemotherapy-Induced Neuropathic Pain. PMID:31127530
Updates to Binding MOAD (Mother of All Databases): Polypharmacology Tools and Their Utility in Drug Repurposing. PMID:31125569
Leveraging genetic interactions for adverse drug-drug interaction prediction. PMID:31125330
AICD: an integrated anti-inflammatory compounds database for drug discovery. PMID:31123286
Discovering Biomarkers and Pathways Shared by Alzheimer's Disease and Ischemic Stroke to Identify Novel Therapeutic Targets. PMID:31121943
Exome sequencing of 20,791 cases of type 2 diabetes and 24,440 controls. PMID:31118516
deepDR: a network-based deep learning approach to in silico drug repositioning. PMID:31116390
Minimal Physiologically Based Pharmacokinetic Model of Intravenously and Orally Administered Delta-9-Tetrahydrocannabinol in Healthy Volunteers. PMID:31114948
ResponseNet v.3: revealing signaling and regulatory pathways connecting your proteins and genes across human tissues. PMID:31114913
Informatics and Computational Methods in Natural Product Drug Discovery: A Review and Perspectives. PMID:31114606
Investigating function roles of hypothetical proteins encoded by the Mycobacterium tuberculosis H37Rv genome. PMID:31113361
Drug combination sensitivity scoring facilitates the discovery of synergistic and efficacious drug combinations in cancer. PMID:31107860
Drug ReposER: a web server for predicting similar amino acid arrangements to known drug binding interfaces for potential drug repositioning. PMID:31106379
Identification of potential therapeutic target genes in mouse mesangial cells associated with diabetic nephropathy using bioinformatics analysis. PMID:31105790
Targeting the Shc-EGFR interaction with indomethacin inhibits MAP kinase pathway signalling. PMID:31100409
BitterSweet: Building machine learning models for predicting the bitter and sweet taste of small molecules. PMID:31073241
AlloDriver: a method for the identification and analysis of cancer driver targets. PMID:31069394
DrugComb: an integrative cancer drug combination data portal. PMID:31066443
Revealing Drug-Target Interactions with Computational Models and Algorithms. PMID:31052598
Genes with High Network Connectivity Are Enriched for Disease Heritability. PMID:31051114
An old medicine as a new drug to prevent mitochondrial complex I from producing oxygen radicals. PMID:31048932
Integrative Approach to Reveal Cell Type Specificity and Gene Candidates for Psoriatic Arthritis Outside the MHC. PMID:31031798
Extended Multitarget Pharmacology of Anticancer Drugs. PMID:31025863
CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification. PMID:31013937
Prevention of Deficit in Neuropsychiatric Disorders through Monitoring of Arsenic and Its Derivatives as Well as Through Bioinformatics and Cheminformatics. PMID:31013686
Olanzapine: A potent agonist at the hM4D(Gi) DREADD amenable to clinical translation of chemogenetics. PMID:31001591
Cystic Fibrosis Rapid Response: Translating Multi-omics Data into Clinically Relevant Information. PMID:30992350
Characterization of Tapeworm Metabolites and Their Reported Biological Activities. PMID:30991712
Understanding Human-Virus Protein-Protein Interactions Using a Human Protein Complex-Based Analysis Framework. PMID:30984872
Current Advances in Studying Clinically Relevant Transporters of the Solute Carrier (SLC) Family by Connecting Computational Modeling and Data Science. PMID:30976382
Physicochemical Properties, Biotransformation, and Transport Pathways of Established and Newly Approved Medications: A Systematic Review of the Top 200 Most Prescribed Drugs vs. the FDA-Approved Drugs Between 2005 and 2016. PMID:30972694
Detecting drug communities and predicting comprehensive drug-drug interactions via balance regularized semi-nonnegative matrix factorization. PMID:30963300
Relation path feature embedding based convolutional neural network method for drug discovery. PMID:30961599
Distributed Plasticity Drives Visual Habituation Learning in Larval Zebrafish. PMID:30955936
The Effect of Non-Gabapentinoid Anticonvulsants on Sensorimotor Recovery After Human Spinal Cord Injury. PMID:30949923
An integrative method to predict signalling perturbations for cellular transitions. PMID:30949696
Unveiling the Kinomes of Leishmania infantum and L. braziliensis Empowers the Discovery of New Kinase Targets and Antileishmanial Compounds. PMID:30949306
Building the drug-GO function network to screen significant candidate drugs for myasthenia gravis. PMID:30947317
Metascape provides a biologist-oriented resource for the analysis of systems-level datasets. PMID:30944313
NetworkAnalyst 3.0: a visual analytics platform for comprehensive gene expression profiling and meta-analysis. PMID:30931480
Prediction of drug-disease associations based on ensemble meta paths and singular value decomposition. PMID:30925858
Examining Socioeconomic and Computational Aspects of Vaccine Pharmacovigilance. PMID:30911546
Quantitative Systems Pharmacological Analysis of Drugs of Abuse Reveals the Pleiotropy of Their Targets and the Effector Role of mTORC1. PMID:30906261
Beyond the Flavour: The Potential Druggability of Chemosensory G Protein-Coupled Receptors. PMID:30897734
Network Pharmacology Deciphering Mechanisms of Volatiles of Wendan Granule for the Treatment of Alzheimer's Disease. PMID:30891080
Impact of Polypharmacy on Candidate Biomarker miRNomes for the Diagnosis of Fibromyalgia and Myalgic Encephalomyelitis/Chronic Fatigue Syndrome: Striking Back on Treatments. PMID:30889846
Elucidating the druggability of the human proteome with eFindSite. PMID:30888556
Mutations in gliclazide-associated genes may predict poor bladder cancer prognosis. PMID:30868054
GenCoNet - A Graph Database for the Analysis of Comorbidities by Gene Networks. PMID:30864352
Quantum chemical calculation and binding modes of H1R; a combined study of molecular docking and DFT for suggesting therapeutically potent H1R antagonist. PMID:30863716
Glatiramer Acetate modulates ion channels expression and calcium homeostasis in B cell of patients with relapsing-remitting multiple sclerosis. PMID:30862866
GREP: genome for REPositioning drugs. PMID:30859178
Physiologically Based Pharmacokinetic Modeling for Trimethoprim and Sulfamethoxazole in Children. PMID:30840200
Multiple Targets of 3-Dehydroxyceanothetric Acid 2-Methyl Ester to Protect Against Cisplatin-Induced Cytotoxicity in Kidney Epithelial LLC-PK1 Cells. PMID:30832267
Synergy from gene expression and network mining (SynGeNet) method predicts synergistic drug combinations for diverse melanoma genomic subtypes. PMID:30820351
Exposure to Sub-inhibitory Concentrations of the Chemosensitizer 1-(1-Naphthylmethyl)-Piperazine Creates Membrane Destabilization in Multi-Drug Resistant Klebsiella pneumoniae. PMID:30814979
Free Accessible Databases as a Source of Information about Food Components and Other Compounds with Anticancer Activity⁻Brief Review. PMID:30813234
A Model Integration Pipeline for the Improvement of Human Genome-Scale Metabolic Reconstructions. PMID:30808160
A deep proteome and transcriptome abundance atlas of 29 healthy human tissues. PMID:30777892
ADMET-score - a comprehensive scoring function for evaluation of chemical drug-likeness. PMID:30774861
A Novel Discovery: Holistic Efficacy at the Special Organ Level of Pungent Flavored Compounds from Pungent Traditional Chinese Medicine. PMID:30754631
Computational drug repurposing for inflammatory bowel disease using genetic information. PMID:30728920
Autophagy and Apoptosis Specific Knowledgebases-guided Systems Pharmacology Drug Research. PMID:30727895
Detecting Potential Adverse Drug Reactions Using a Deep Neural Network Model. PMID:30724742
Systematically Characterizing Chemical Profile and Potential Mechanisms of Qingre Lidan Decoction Acting on Cholelithiasis by Integrating UHPLC-QTOF-MS and Network Target Analysis. PMID:30719056
Inverse similarity and reliable negative samples for drug side-effect prediction. PMID:30717666
Drug candidate identification based on gene expression of treated cells using tensor decomposition-based unsupervised feature extraction for large-scale data. PMID:30717646
A genome-wide association study of shared risk across psychiatric disorders implicates gene regulation during fetal neurodevelopment. PMID:30692689
Assessing the public landscape of clinical-stage pharmaceuticals through freely available online databases. PMID:30690196
ReDO_DB: the repurposing drugs in oncology database. PMID:30679953
Hookworm-Derived Metabolites Suppress Pathology in a Mouse Model of Colitis and Inhibit Secretion of Key Inflammatory Cytokines in Primary Human Leukocytes. PMID:30670556
Chronobiology of limbic seizures: Potential mechanisms and prospects of chronotherapy for mesial temporal lobe epilepsy. PMID:30629979
Drug-Target Interaction Prediction via Dual Laplacian Graph Regularized Matrix Completion. PMID:30627536
Use of a Bioinformatics-Based Toxicity Scoring System to Assess Serotonin Burden and Predict Population-Level Adverse Drug Events from Concomitant Serotonergic Drug Therapy. PMID:30620414
BO-LSTM: classifying relations via long short-term memory networks along biomedical ontologies. PMID:30616557
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. PMID:30612223
Predicting adverse drug reactions of combined medication from heterogeneous pharmacologic databases. PMID:30598065
Drug-target-disease network analysis of gene-phenotype connectivity for genistein in ovarian cancer. PMID:30573976
iDEP: an integrated web application for differential expression and pathway analysis of RNA-Seq data. PMID:30567491
A probabilistic molecular fingerprint for big data settings. PMID:30564943
Synthetic lethal combinations of low-toxicity drugs for breast cancer identified in silico by genetic screens in yeast. PMID:30555636
Optimization and Validation of a Chromatographic Method for the Quantification of Isoniazid in Urine of Tuberculosis Patients According to the European Medicines Agency Guideline. PMID:30545003
A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications. PMID:30536051
Chemical Composition and Antifungal In Vitro and In Silico, Antioxidant, and Anticholinesterase Activities of Extracts and Constituents of Ouratea fieldingiana (DC.) Baill. PMID:30524481
A Network Pharmacology Approach to Uncover the Mechanisms of Shen-Qi-Di-Huang Decoction against Diabetic Nephropathy. PMID:30519269
Identification of drug repurposing candidates based on a miRNA-mediated drug and pathway network for cardiac hypertrophy and acute myocardial infarction. PMID:30514363
Paradigm Shift in Drug Re-purposing From Phenalenone to Phenaleno-Furanone to Combat Multi-Drug Resistant Salmonella enterica Serovar Typhi. PMID:30488026
Interactive online application for the prediction, ranking and prioritisation of drug targets in Schistosoma haematobium. PMID:30482220
The BioGRID interaction database: 2019 update. PMID:30476227
Computational methods and tools to predict cytochrome P450 metabolism for drug discovery. PMID:30471192
A guide to maximizing the therapeutic potential of protein-polymer conjugates by rational design. PMID:30443654
Critical period plasticity-related transcriptional aberrations in schizophrenia and bipolar disorder. PMID:30442475
Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs. PMID:30410047
IID 2018 update: context-specific physical protein-protein interactions in human, model organisms and domesticated species. PMID:30407591
FusionGDB: fusion gene annotation DataBase. PMID:30407583
PreMedKB: an integrated precision medicine knowledgebase for interpreting relationships between diseases, genes, variants and drugs. PMID:30407536
ANCO-GeneDB: annotations and comprehensive analysis of candidate genes for alcohol, nicotine, cocaine and opioid dependence. PMID:30403795
Retrospective Side Effect Profiling of the Metastatic Melanoma Combination Therapy Ipilimumab-Nivolumab Using Adverse Event Data. PMID:30384507
SAGD: a comprehensive sex-associated gene database from transcriptomes. PMID:30380119
Integrative Data Mining, Scaffold Analysis, and Sequential Binary Classification Models for Exploring Ligand Profiles of Hepatic Organic Anion Transporting Polypeptides. PMID:30372058
DrugCentral 2018: an update. PMID:30371892
PubChem 2019 update: improved access to chemical data. PMID:30371825
ETCM: an encyclopaedia of traditional Chinese medicine. PMID:30365030
RCSB Protein Data Bank: biological macromolecular structures enabling research and education in fundamental biology, biomedicine, biotechnology and energy. PMID:30357411
BitterDB: taste ligands and receptors database in 2019. PMID:30357384
Network-Based Methods for Prediction of Drug-Target Interactions. PMID:30356768
Drug Repurposing Prediction for Immune-Mediated Cutaneous Diseases using a Word-Embedding-Based Machine Learning Approach. PMID:30342048
The Pioglitazone Trek via Human PPAR Gamma: From Discovery to a Medicine at the FDA and Beyond. PMID:30337873
Effects of rheumatoid arthritis associated transcriptional changes on osteoclast differentiation network in the synovium. PMID:30324023
Network, Transcriptomic and Genomic Features Differentiate Genes Relevant for Drug Response. PMID:30319692
Editorial: Drug Repositioning: Current Advances and Future Perspectives. PMID:30294274
Intracrine Regulation of Estrogen and Other Sex Steroid Levels in Endometrium and Non-gynecological Tissues; Pathology, Physiology, and Drug Discovery. PMID:30283331
Association of Pioglitazone with Increased Risk of Prostate Cancer and Pancreatic Cancer: A Functional Network Study. PMID:30255424
Aspirin promotes apoptosis and inhibits proliferation by blocking G0/G1 into S phase in rheumatoid arthritis fibroblast-like synoviocytes via downregulation of JAK/STAT3 and NF-κB signaling pathway. PMID:30221683
Sertraline, chlorprothixene, and chlorpromazine characteristically interact with the REST-binding site of the corepressor mSin3, showing medulloblastoma cell growth inhibitory activities. PMID:30213984
A database of tissue-specific rhythmically expressed human genes has potential applications in circadian medicine. PMID:30209245
Machine Learning for Drug-Target Interaction Prediction. PMID:30200333
The influence of heart failure on the pharmacokinetics of cardiovascular and non-cardiovascular drugs: a critical appraisal of the evidence. PMID:30194701
Online structure-based screening of purchasable approved drugs and natural compounds: retrospective examples of drug repositioning on cancer targets. PMID:30190791
Global landscape of mouse and human cytokine transcriptional regulation. PMID:30184180
An analysis of aging-related genes derived from the Genotype-Tissue Expression project (GTEx). PMID:30155276
Probing the chemical-biological relationship space with the Drug Target Explorer. PMID:30128806
Genomic landscape and mutational impacts of recurrently mutated genes in cancers. PMID:30107644
A Systems Approach to Study Immuno- and Neuro-Modulatory Properties of Antiviral Agents. PMID:30103549
Machine Learning Based Toxicity Prediction: From Chemical Structural Description to Transcriptome Analysis. PMID:30103448
Challenges of Connecting Chemistry to Pharmacology: Perspectives from Curating the IUPHAR/BPS Guide to PHARMACOLOGY. PMID:30087946
Construction of a microRNA‑associated feed‑forward loop network that identifies regulators of cardiac hypertrophy and acute myocardial infarction. PMID:30066833
Tissue-specific Network Analysis of Genetic Variants Associated with Coronary Artery Disease. PMID:30065343
Combining Similarity Searching and Network Analysis for the Identification of Active Compounds. PMID:30023879
A Computational Systems Pharmacology Approach to Investigate Molecular Mechanisms of Herbal Formula Tian-Ma-Gou-Teng-Yin for Treatment of Alzheimer's Disease. PMID:29997503
Detailed Analysis of 17β-Estradiol-Aptamer Interactions: A Molecular Dynamics Simulation Study. PMID:29997341
A systematic assessment of the availability and clinical drug information coverage of machine-readable clinical drug data sources for building knowledge translation products. PMID:29982512
Imide arylation with aryl(TMP)iodonium tosylates. PMID:29977376
Implications of Off-Target Serotoninergic Drug Activity: An Analysis of Serotonin Syndrome Reports Using a Systematic Bioinformatics Approach. PMID:29972695
ChemDIS-Mixture: an online tool for analyzing potential interaction effects of chemical mixtures. PMID:29968796
Detecting a potential safety signal of antidepressants and type 2 diabetes: a pharmacovigilance-pharmacodynamic study. PMID:29953643
Proximal Pathway Enrichment Analysis for Targeting Comorbid Diseases via Network Endopharmacology. PMID:29932108
Mechanism for Fluorescence Quenching of Tryptophan by Oxamate and Pyruvate: Conjugation and Solvation-Induced Photoinduced Electron Transfer. PMID:29860828
Identification of novel drug targets in bovine respiratory disease: an essential step in applying biotechnologic techniques to develop more effective therapeutic treatments. PMID:29765203
Genetic Mechanisms of Asthma and the Implications for Drug Repositioning. PMID:29751569
PregOMICS-Leveraging systems biology and bioinformatics for drug repurposing in maternal-child health. PMID:29726581
The Mu.Ta.Lig. Chemotheca: A Community-Populated Molecular Database for Multi-Target Ligands Identification and Compound-Repurposing. PMID:29725591
Deep learning improves prediction of drug-drug and drug-food interactions. PMID:29666228
Identification of circadian clock modulators from existing drugs. PMID:29666146
How Diverse Are the Protein-Bound Conformations of Small-Molecule Drugs and Cofactors? PMID:29637066
Unexplored therapeutic opportunities in the human genome. PMID:29472638
A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents. PMID:29420638
Design of a tripartite network for the prediction of drug targets. PMID:29340865
The 2018 Nucleic Acids Research database issue and the online molecular biology database collection. PMID:29316735
DrugBank: a comprehensive resource for in silico drug discovery and exploration PubMed citations: 1078.

1078 articles citing: DrugBank: a comprehensive resource for in silico drug discovery and exploration

Mechanism of Danhong Injection in the Treatment of Arrhythmia Based on Network Pharmacology, Molecular Docking, and In Vitro Experiments. PMID:35915792
Deoxythymidylate Kinase as a Promising Marker for Predicting Prognosis and Immune Cell Infiltration of Pan-cancer. PMID:35903153
A two-layer mono-objective algorithm based on guided optimization to reduce the computational cost in virtual screening. PMID:35896716
Combining empirical knowledge, in silico molecular docking and ADMET profiling to identify therapeutic phytochemicals from Brucea antidysentrica for acute myeloid leukemia. PMID:35895695
Protein-Ligand Docking in the Machine-Learning Era. PMID:35889440
Drug-Target Network Study Reveals the Core Target-Protein Interactions of Various COVID-19 Treatments. PMID:35885993
An Integrative Heterogeneous Graph Neural Network-Based Method for Multi-Labeled Drug Repurposing. PMID:35873597
NTD-DR: Nonnegative tensor decomposition for drug repositioning. PMID:35862409
Does adding the drug-drug similarity to drug-target interaction prediction methods make a noticeable improvement in their efficiency? PMID:35836119
On the road to explainable AI in drug-drug interactions prediction: A systematic review. PMID:35832629
Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system. PMID:35819579
Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening. PMID:35771802
Repositioning of Anti-Inflammatory Drugs for the Treatment of Cervical Cancer Sub-Types. PMID:35770086
In-Silico targeting of SARS-CoV-2 NSP6 for drug and natural products repurposing. PMID:35738174
Drugs and convalescent plasma therapy for COVID-19: a survey of the interventional clinical studies in Italy after 1 year of pandemic. PMID:35733167
A Text Mining Protocol for Extracting Drug-Drug Interaction and Adverse Drug Reactions Specific to Patient Population, Pharmacokinetics, Pharmacodynamics, and Disease. PMID:35713869
Computational drug repurposing based on electronic health records: a scoping review. PMID:35701544
Drug repositioning in non-small cell lung cancer (NSCLC) using gene co-expression and drug-gene interaction networks analysis. PMID:35676421
Identification of Candidate Therapeutic Genes for More Precise Treatment of Esophageal Squamous Cell Carcinoma and Adenocarcinoma. PMID:35664298
BETA: a comprehensive benchmark for computational drug-target prediction. PMID:35649342
A Single-Cell Network-Based Drug Repositioning Strategy for Post-COVID-19 Pulmonary Fibrosis. PMID:35631558
New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide. PMID:35630800
Identification of Carcinogenesis and Tumor Progression Processes in Pancreatic Ductal Adenocarcinoma Using High-Throughput Proteomics. PMID:35626021
The Interplay between Vitamin D, Exposure of Anticholinergic Antipsychotics and Cognition in Schizophrenia. PMID:35625833
Plant phenotype relationship corpus for biomedical relationships between plants and phenotypes. PMID:35618736
Macroglossia Associated With Clobazam Administration: A Case Report and Literature Review. PMID:35614921
Applications of knowledge graphs for food science and industry. PMID:35607620
An updated database of human maximum skin fluxes and epidermal permeability coefficients for drugs, xenobiotics, and other solutes applied as aqueous solutions. PMID:35599823
Drug-Drug Interactions Prediction Using Fingerprint Only. PMID:35586666
Exploring Molecular Mechanisms of Aloe barbadmsis Miller on Diphenoxylate-Induced Constipation in Mice. PMID:35571728
UnbiasedDTI: Mitigating Real-World Bias of Drug-Target Interaction Prediction by Using Deep Ensemble-Balanced Learning. PMID:35566330
Inhibitors of SARS-CoV-2 PLpro. PMID:35559224
Gefitinib and fostamatinib target EGFR and SYK to attenuate silicosis: a multi-omics study with drug exploration. PMID:35551173
High-Throughput Measurement and Machine Learning-Based Prediction of Collision Cross Sections for Drugs and Drug Metabolites. PMID:35548857
Prioritization of risk genes in multiple sclerosis by a refined Bayesian framework followed by tissue-specificity and cell type feature assessment. PMID:35545758
Gene Expression Profiling of the Habenula in Rats Exposed to Chronic Restraint Stress. PMID:35534192
Discovery of adapalene and dihydrotachysterol as antiviral agents for the Omicron variant of SARS-CoV-2 through computational drug repurposing. PMID:35507211
A network-based approach to identify expression modules underlying rejection in pediatric liver transplantation. PMID:35492246
Exploration in the Therapeutic and Multi-Target Mechanism of Ketamine on Cerebral Ischemia Based on Network Pharmacology and Molecular Docking. PMID:35480991
Deciphering Isoniazid Drug Resistance Mechanisms on Dimeric Mycobacterium tuberculosis KatG via Post-molecular Dynamics Analyses Including Combined Dynamic Residue Network Metrics. PMID:35474779
Modular and mechanistic changes across stages of colorectal cancer. PMID:35448980
A path-based analysis of infected cell line and COVID-19 patient transcriptome reveals novel potential targets and drugs against SARS-CoV-2. PMID:35434729
Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes. PMID:35428354
An Integrated Approach to Recognize Potential Protective Effects of Culinary Herbs Against Chronic Diseases. PMID:35415428
Implications of Bariatric Surgery on the Pharmacokinetics of Antiretrovirals in People Living with HIV. PMID:35404470
Providing Adverse Outcome Pathways from the AOP-Wiki in a Semantic Web Format to Increase Usability and Accessibility of the Content. PMID:35388368
Prognostic Pathways Guide Drug Indications in Pan-Cancers. PMID:35372084
AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials. PMID:35365662
TBGA: a large-scale Gene-Disease Association dataset for Biomedical Relation Extraction. PMID:35361129
INPUT: An intelligent network pharmacology platform unique for traditional Chinese medicine. PMID:35356545
Transcriptomic Alterations in Water Flea (Daphnia magna) following Pravastatin Treatments: Insect Hormone Biosynthesis and Energy Metabolism. PMID:35324735
Prescription drugs and mitochondrial metabolism. PMID:35315490
Drug metabolic activity is a critical cell-intrinsic determinant for selection of hepatocytes during long-term culture. PMID:35279203
Causal association evaluation of diabetes with Alzheimer's disease and genetic analysis of antidiabetic drugs against Alzheimer's disease. PMID:35272707
Pharmacoproteomics of Brain Barrier Transporters and Substrate Design for the Brain Targeted Drug Delivery. PMID:35257288
A network-based computational and experimental framework for repurposing compounds toward the treatment of non-alcoholic fatty liver disease. PMID:35252807
Predicting molecular initiating events using chemical target annotations and gene expression. PMID:35246223
Computational Resources for the Interpretation of Variations in Cancer. PMID:35230689
Exploring the Potential Antidepressant Mechanisms of Pinellia by Using the Network Pharmacology and Molecular Docking. PMID:35230627
African Genomic Medicine Portal: A Web Portal for Biomedical Applications. PMID:35207753
CYP2D6 Genetic Variation and Antipsychotic-Induced Weight Gain: A Systematic Review and Meta-Analysis. PMID:35185676
Executable network of SARS-CoV-2-host interaction predicts drug combination treatments. PMID:35165389
Potential Antiviral Action of Alkaloids. PMID:35164173
Assessment of FDA-Approved Drugs as a Therapeutic Approach for Niemann-Pick Disease Type C1 Using Patient-Specific iPSC-Based Model Systems. PMID:35159129
A Transient Metabolic State in Melanoma Persister Cells Mediated by Chemotherapeutic Treatments. PMID:35155562
Screening of antibacterial compounds with novel structure from the FDA approved drugs using machine learning methods. PMID:35150482
Common genetic aspects between COVID-19 and sarcoidosis: A network-based approach using gene expression data. PMID:35128085
Exploring the synergistic effects of cabozantinib and a programmed cell death protein 1 inhibitor in metastatic renal cell carcinoma with machine learning. PMID:35106125
Study on the Multitarget Mechanism and Active Compounds of Essential Oil from Artemisia argyi Treating Pressure Injuries Based on Network Pharmacology. PMID:35096100
Amino-oxetanes as amide isosteres by an alternative defluorosulfonylative coupling of sulfonyl fluorides. PMID:35087220
A deep learning approach to predict inter-omics interactions in multi-layer networks. PMID:35081903
A novel graph mining approach to predict and evaluate food-drug interactions. PMID:35058561
Candidates for Repurposing as Anti-Virulence Agents Based on the Structural Profile Analysis of Microbial Collagenase Inhibitors. PMID:35056958
Not Drug-like, but Like Drugs: Cnidaria Natural Products. PMID:35049897
Curation of an international drug proprietary names dataset. PMID:34988273
Computationally prioritized drugs inhibit SARS-CoV-2 infection and syncytia formation. PMID:34962256
Large-Scale Evaluation of Collision Cross Sections to Investigate Blood-Brain Barrier Permeation of Drugs. PMID:34959422
Drug Repurposing Using Modularity Clustering in Drug-Drug Similarity Networks Based on Drug-Gene Interactions. PMID:34959398
Bile Acids Gate Dopamine Transporter Mediated Currents. PMID:34957043
Exploring complex and heterogeneous correlations on hypergraph for the prediction of drug-target interactions. PMID:34950907
Entrectinib-A SARS-CoV-2 Inhibitor in Human Lung Tissue (HLT) Cells. PMID:34948390
Effects of ex vivo Extracorporeal Membrane Oxygenation Circuits on Sequestration of Antimicrobial Agents. PMID:34926498
DrugHybrid_BS: Using Hybrid Feature Combined With Bagging-SVM to Predict Potentially Druggable Proteins. PMID:34916947
Effects of cytokine signaling inhibition on inflammation-driven tissue remodeling. PMID:34909658
Network Analysis of Microarray Data. PMID:34902128
Navigating Multi-Scale Cancer Systems Biology Towards Model-Driven Clinical Oncology and Its Applications in Personalized Therapeutics. PMID:34900668
Using the Symptom Patient Similarity Network to Explore the Difference between the Chinese and Western Medicine Pathways of Ischemic Stroke and its Comorbidities. PMID:34899950
De novo Prediction of Cell-Drug Sensitivities Using Deep Learning-based Graph Regularized Matrix Factorization. PMID:34890156
Systematic review on role of structure based drug design (SBDD) in the identification of anti-viral leads against SARS-Cov-2. PMID:34870145
Multiscale interactome analysis coupled with off-target drug predictions reveals drug repurposing candidates for human coronavirus disease. PMID:34857794
Mapping the serum proteome to neurological diseases using whole genome sequencing. PMID:34857772
Mapping Compound Databases to Disease Maps-A MINERVA Plugin for CandActBase. PMID:34834423
Towards Drug Repurposing in Cancer Cachexia: Potential Targets and Candidates. PMID:34832866
A Boron Delivery Antibody (BDA) with Boronated Specific Residues: New Perspectives in Boron Neutron Capture Therapy from an In Silico Investigation. PMID:34831449
Self-Attention-Based Models for the Extraction of Molecular Interactions from Biological Texts. PMID:34827589
In silico drug repositioning against human NRP1 to block SARS-CoV-2 host entry. PMID:34803446
DaiCee: A database for anti-cancer compounds with targets and side effect profiles. PMID:34803258
Physicochemical properties determining drug detection in skin. PMID:34793633
COVID-19 Knowledge Extractor (COKE): A Curated Repository of Drug-Target Associations Extracted from the CORD-19 Corpus of Scientific Publications on COVID-19. PMID:34783553
Individualized Proteogenomics Reveals the Mutational Landscape of Melanoma Patients in Response to Immunotherapy. PMID:34771574
Drug Interactions for Patients with Respiratory Diseases Receiving COVID-19 Emerged Treatments. PMID:34770225
Metabolic and Metabo-Clinical Signatures of Type 2 Diabetes, Obesity, Retinopathy, and Dyslipidemia. PMID:34732537
Analysis of the uncharted, druglike property space by self-organizing maps. PMID:34709525
Network-driven analysis of human-Plasmodium falciparum interactome: processes for malaria drug discovery and extracting in silico targets. PMID:34702263
Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility. PMID:34683507
Screening of β1- and β2-Adrenergic Receptor Modulators through Advanced Pharmacoinformatics and Machine Learning Approaches. PMID:34681845
1,6-Naphthyridin-2(1H)-ones: Synthesis and Biomedical Applications. PMID:34681253
Proteogenomics Reveals Perturbed Signaling Networks in Malignant Melanoma Cells Resistant to BRAF Inhibition. PMID:34673281
NCATS Inxight Drugs: a comprehensive and curated portal for translational research. PMID:34648031
Population Pharmacokinetics of Vancomycin in Critically Ill Adult Patients Receiving Extracorporeal Membrane Oxygenation (an ASAP ECMO Study). PMID:34633852
virusMED: an atlas of hotspots of viral proteins. PMID:34614039
Computational Prediction of Chemical Tools for Identification and Validation of Synthetic Lethal Interaction Networks. PMID:34590285
Mechanism exploration of Gouqi-wentang formula against type 2 diabetes mellitus by phytochemistry and network pharmacology-based analysis and biological validation. PMID:34579756
Elucidating the Effects of Curcumin against Influenza Using In Silico and In Vitro Approaches. PMID:34577580
3D-ALMOND-QSAR Models to Predict the Antidepressant Effect of Some Natural Compounds. PMID:34575524
GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics. PMID:34563271
Web-Based Quantitative Structure-Activity Relationship Resources Facilitate Effective Drug Discovery. PMID:34554348
A deep-learning framework for multi-level peptide-protein interaction prediction. PMID:34526500
Pharmacodynamics and Pharmacokinetics of Injectable Pimobendan and Its Metabolite, O-Desmethyl-Pimobendan, in Healthy Dogs. PMID:34490386
FORUM: Building a Knowledge Graph from public databases and scientific literature to extract associations between chemicals and diseases. PMID:34478489
Minimal information for chemosensitivity assays (MICHA): a next-generation pipeline to enable the FAIRification of drug screening experiments. PMID:34472587
Micellar Antibiotics of Bacillus. PMID:34452257
Subtractive Genomics Approach for Identification of Novel Therapeutic Drug Targets in Mycoplasma genitalium. PMID:34451385
The Antimalarial Mefloquine Shows Activity against Mycobacterium abscessus, Inhibiting Mycolic Acid Metabolism. PMID:34445239
Sex-Biased Expression of Pharmacogenes across Human Tissues. PMID:34439872
Complexity of Medication Regimens for Children With Neurological Impairment. PMID:34436607
Do initial concentration and activated sludge seasonality affect pharmaceutical biotransformation rate constants? PMID:34423412
Genomics-guided identification of potential modulators of SARS-CoV-2 entry proteases, TMPRSS2 and Cathepsins B/L. PMID:34407143
Combined genetic and chemical screens indicate protective potential for EGFR inhibition to cardiomyocytes under hypoxia. PMID:34404849
Gentamicin-induced hearing loss: A retrospective study using the Food and Drug Administration Adverse Event Reporting System and a toxicological study using drug-gene network analysis. PMID:34401547
Network Pharmacology Approach for Predicting Targets of Zishen Yutai Pills on Premature Ovarian Insufficiency. PMID:34394393
Precision treatment exploration of breast cancer based on heterogeneity analysis of lncRNAs at the single-cell level. PMID:34388989
Continuous Automated Model EvaluatiOn (CAMEO)-Perspectives on the future of fully automated evaluation of structure prediction methods. PMID:34387007
Functional comparison of exome capture-based methods for transcriptomic profiling of formalin-fixed paraffin-embedded tumors. PMID:34385467
LncTx: A network-based method to repurpose drugs acting on the survival-related lncRNAs in lung cancer. PMID:34377365
Evaluating Targeted Therapies in Ovarian Cancer Metabolism: Novel Role for PCSK9 and Second Generation mTOR Inhibitors. PMID:34359627
Combining SARS-CoV-2 Proofreading Exonuclease and RNA-Dependent RNA Polymerase Inhibitors as a Strategy to Combat COVID-19: A High-Throughput in silico Screening. PMID:34354677
Trends in kinase drug discovery: targets, indications and inhibitor design. PMID:34354255
Simulating drug concentrations in PDMS microfluidic organ chips. PMID:34346471
The use of human induced pluripotent stem cells to screen for developmental toxicity potential indicates reduced potential for non-combusted products, when compared to cigarettes. PMID:34345845
Host metabolic reprogramming in response to SARS-CoV-2 infection: A systems biology approach. PMID:34333072
Drug-induced phospholipidosis confounds drug repurposing for SARS-CoV-2. PMID:34326236
3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents. PMID:34313428
Prospecting the therapeutic edge of a novel compound (B12) over berberine in the selective targeting of Retinoid X Receptor in colon cancer. PMID:34312718
MUSTARD-a comprehensive resource of mutation-specific therapies in cancer. PMID:34309639
Drug repositioning based on network-specific core genes identifies potential drugs for the treatment of autism spectrum disorder in children. PMID:34306572
Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches. PMID:34301291
Regioselective Mercury(I)/Palladium(II)-Catalyzed Single-Step Approach for the Synthesis of Imines and 2-Substituted Indoles. PMID:34279432
Computational Drug Repurposing for Alzheimer's Disease Using Risk Genes From GWAS and Single-Cell RNA Sequencing Studies. PMID:34276354
Safe-in-Man Broad Spectrum Antiviral Agents. PMID:34258746
Covalent Antiviral Agents. PMID:34258745
RNA-Protein Interaction Analysis of SARS-CoV-2 5' and 3' Untranslated Regions Reveals a Role of Lysosome-Associated Membrane Protein-2a during Viral Infection. PMID:34254825
Multiple linear regression models for predicting the n‑octanol/water partition coefficients in the SAMPL7 blind challenge. PMID:34251523
Genomic atlas of the proteome from brain, CSF and plasma prioritizes proteins implicated in neurological disorders. PMID:34239129
A comprehensive review of integrative pharmacology-based investigation: A paradigm shift in traditional Chinese medicine. PMID:34221858
NFnetFu: A novel workflow for microbiome data fusion. PMID:34216888
Toward a Coronavirus Knowledge Graph. PMID:34209818
A Systems Approach to Brain Tumor Treatment. PMID:34202449
Modulation of Serotonin Receptors in Neurodevelopmental Disorders: Focus on 5-HT7 Receptor. PMID:34199418
NOD: a web server to predict New use of Old Drugs to facilitate drug repurposing. PMID:34188160
Pulmonary adverse drug event data in hypertension with implications on COVID-19 morbidity. PMID:34172790
Identification of known drugs as potential SARS-CoV-2 Mpro inhibitors using ligand- and structure-based virtual screening. PMID:34169729
Repurposing of FDA-approved drugs against active site and potential allosteric drug-binding sites of COVID-19 main protease. PMID:34169568
Into the Labyrinth of the Lipocalin α1-Acid Glycoprotein. PMID:34168570
Evolving scenario of big data and Artificial Intelligence (AI) in drug discovery. PMID:34159484
Systems pharmacogenomics identifies novel targets and clinically actionable therapeutics for medulloblastoma. PMID:34154646
MolDiscovery: learning mass spectrometry fragmentation of small molecules. PMID:34140479
Drug target gene-based analyses of drug repositionability in rare and intractable diseases. PMID:34117295
Identification of potential diagnostic biomarkers in MMPs for pancreatic carcinoma. PMID:34114996
Measuring pathway database coverage of the phosphoproteome. PMID:34113485
Screening of world approved drugs against highly dynamical spike glycoprotein of SARS-CoV-2 using CaverDock and machine learning. PMID:34104357
Assessing Consistency Across Functional Screening Datasets in Cancer Cells. PMID:34081116
Gene Expression as a Guide to the Development of Novel Therapies in Primary Glomerular Diseases. PMID:34073694
Biomedical Text Link Prediction for Drug Discovery: A Case Study with COVID-19. PMID:34073456
Investigation of the Multi-Target Mechanism of Guanxin-Shutong Capsule in Cerebrovascular Diseases: A Systems Pharmacology and Experimental Assessment. PMID:34054530
Pretraining model for biological sequence data. PMID:34050350
Constraint-based models for dominating protein interaction networks. PMID:34048146
Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 Therapeutics. PMID:34041221
Identification of Potential Binders of Mtb Universal Stress Protein (Rv1636) Through an in silico Approach and Insights Into Compound Selection for Experimental Validation. PMID:34012976
Predicting Drug-Disease Association Based on Ensemble Strategy. PMID:34012464
Multi-omics data integration and network-based analysis drives a multiplex drug repurposing approach to a shortlist of candidate drugs against COVID-19. PMID:34009288
Prospective Drug Candidates as Human Multidrug Transporter ABCG2 Inhibitors: an In Silico Drug Discovery Study. PMID:33954893
Knowledge-Based Biomedical Data Science. PMID:33954284
Advances in Genomic Discovery and Implications for Personalized Prevention and Medicine: Estonia as Example. PMID:33946982
Clinical Identification of Dysregulated Circulating microRNAs and Their Implication in Drug Response in Triple Negative Breast Cancer (TNBC) by Target Gene Network and Meta-Analysis. PMID:33918859
A COVID-19 Drug Repurposing Strategy through Quantitative Homological Similarities Using a Topological Data Analysis-Based Framework. PMID:33918313
Comprehensive genomic analysis contrasting primary colorectal cancer and matched liver metastases. PMID:33907576
A computational approach to aid clinicians in selecting anti-viral drugs for COVID-19 trials. PMID:33907209
Drug target ranking for glioblastoma multiforme. PMID:33902757
Bacteriophage therapy for inhibition of multi drug-resistant uropathogenic bacteria: a narrative review. PMID:33902597
Drug repurposing for cancer treatment through global propagation with a greedy algorithm in a multilayer network. PMID:33893730
The acylfulvene alkylating agent, LP-184, retains nanomolar potency in non-small cell lung cancer carrying otherwise therapy-refractory mutations. PMID:33889302
Prediction of Anti-COVID 19 Therapeutic Power of Medicinal Moroccan Plants Using Molecular Docking. PMID:33888980
An EPIC predictor of gestational age and its application to newborns conceived by assisted reproductive technologies. PMID:33875015
Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein. PMID:33847241
Sex-stratified genome-wide association study of multisite chronic pain in UK Biobank. PMID:33830993
In Silico Design and Selection of New Tetrahydroisoquinoline-Based CD44 Antagonist Candidates. PMID:33810348
Fenamates as Potential Therapeutics for Neurodegenerative Disorders. PMID:33809987
Metabolic N-Dealkylation and N-Oxidation as Elucidators of the Role of Alkylamino Moieties in Drugs Acting at Various Receptors. PMID:33805491
A deep learning framework for high-throughput mechanism-driven phenotype compound screening and its application to COVID-19 drug repurposing. PMID:33796820
Systematic prediction of drug resistance caused by transporter genes in cancer cells. PMID:33795761
Phospholipidosis is a shared mechanism underlying the in vitro antiviral activity of many repurposed drugs against SARS-CoV-2. PMID:33791693
Large-scale labeling and assessment of sex bias in publicly available expression data. PMID:33784977
Drug ranking using machine learning systematically predicts the efficacy of anti-cancer drugs. PMID:33767176
MDock: A Suite for Molecular Inverse Docking and Target Prediction. PMID:33759135
MSA-Regularized Protein Sequence Transformer toward Predicting Genome-Wide Chemical-Protein Interactions: Application to GPCRome Deorphanization. PMID:33757283
A Network Pharmacology-Based Approach to Investigating the Mechanisms of Fushen Granule Effects on Intestinal Barrier Injury in Chronic Renal Failure. PMID:33747100
Integrating 3D structural information into systems biology. PMID:33744294
Proteomic blood profiling in mild, severe and critical COVID-19 patients. PMID:33737684
FRAGSITE: A Fragment-Based Approach for Virtual Ligand Screening. PMID:33724022
Drug Repurposing Strategy (DRS): Emerging Approach to Identify Potential Therapeutics for Treatment of Novel Coronavirus Infection. PMID:33718434
In silico Analyses of Immune System Protein Interactome Network, Single-Cell RNA Sequencing of Human Tissues, and Artificial Neural Networks Reveal Potential Therapeutic Targets for Drug Repurposing Against COVID-19. PMID:33716737
Investigating the protective effect of tanshinone IIA against chondrocyte dedifferentiation: a combined molecular biology and network pharmacology approach. PMID:33708876
Association of Antihypertensive Drug Target Genes With Psychiatric Disorders: A Mendelian Randomization Study. PMID:33688928
Decoding the Mechanism of Huanglian Jiedu Decoction in Treating Pneumonia Based on Network Pharmacology and Molecular Docking. PMID:33681222
Non-interacting, Non-opioid, and Non-barbiturate Containing Acute Medication Combinations in Headache: A Pilot Combinatorics Approach Based on DrugBank Database. PMID:33679591
Cellular Fitness Phenotypes of Cancer Target Genes from Oncobiology to Cancer Therapeutics. PMID:33670680
Drug properties and host factors contribute to biochemical presentation of drug-induced liver injury: a prediction model from a machine learning approach. PMID:33666709
Androgen Receptor Binding Category Prediction with Deep Neural Networks and Structure-, Ligand-, and Statistically Based Features. PMID:33652992
BioDWH2: an automated graph-based data warehouse and mapping tool. PMID:33618440
Genome-scale meta-analysis of breast cancer datasets identifies promising targets for drug development. PMID:33593445
Predicting Biomedical Interactions With Higher-Order Graph Convolutional Networks. PMID:33587705
InContext: curation of medical context for drug indications. PMID:33579375
Network model-based screen for FDA-approved drugs affecting cardiac fibrosis. PMID:33571402
Modeling drug response using network-based personalized treatment prediction (NetPTP) with applications to inflammatory bowel disease. PMID:33544718
Therapeutic Targeting of Nemo-like Kinase in Primary and Acquired Endocrine-resistant Breast Cancer. PMID:33542078
From fuzziness to precision medicine: on the rapidly evolving proteomics with implications in mitochondrial connectivity to rare human disease. PMID:33521598
Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics. PMID:33521440
Identification of drug combinations on the basis of machine learning to maximize anti-aging effects. PMID:33507975
Identification of 37 Heterogeneous Drug Candidates for Treatment of COVID-19 via a Rational Transcriptomics-Based Drug Repurposing Approach. PMID:33504008
ExonSkipAD provides the functional genomic landscape of exon skipping events in Alzheimer's disease. PMID:33497435
An empirical meta-analysis of the life sciences linked open data on the web. PMID:33479214
An efficient computational method for predicting drug-target interactions using weighted extreme learning machine and speed up robot features. PMID:33472664
Cellinker: a platform of ligand-receptor interactions for intercellular communication analysis. PMID:33471060
Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay. PMID:33446838
Evaluation of deep and shallow learning methods in chemogenomics for the prediction of drugs specificity. PMID:33431042
IntelliPatent: a web-based intelligent system for fast chemical patent claim drafting. PMID:33430984
Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors. PMID:33430983
Predictive medicinal metabolites from Momordica dioica against comorbidity related proteins of SARS-CoV-2 infections. PMID:33427588
Systematical Identification of the Protective Effect of Danhong Injection and BuChang NaoXinTong Capsules on Transcription Factors in Cerebral Ischemia Mice Brain. PMID:33414894
Identification of Potential Inhibitors of 3CL Protease of SARS-CoV-2 From ZINC Database by Molecular Docking-Based Virtual Screening. PMID:33392261
RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features. PMID:33392260
In Silico Evaluation of Prospective Anti-COVID-19 Drug Candidates as Potential SARS-CoV-2 Main Protease Inhibitors. PMID:33387249
Multipath: An R Package to Generate Integrated Reproducible Pathway Models. PMID:33371258
Small molecule stabilization of non-native protein-protein interactions of SARS-CoV-2 N protein as a mechanism of action against COVID-19. PMID:33356922
Recommendations for Dosing of Repurposed COVID-19 Medications in Patients with Renal and Hepatic Impairment. PMID:33336316
No population left behind: Improving paediatric drug safety using informatics and systems biology. PMID:33332641
Epidrug Repurposing: Discovering New Faces of Old Acquaintances in Cancer Therapy. PMID:33312959
Clinical Perspective of FDA Approved Drugs With P-Glycoprotein Inhibition Activities for Potential Cancer Therapeutics. PMID:33312947
Flavonoids mitigate neurodegeneration in aged Caenorhabditis elegans by mitochondrial uncoupling. PMID:33312547
Minimal information for Chemosensitivity assays (MICHA): A next-generation pipeline to enable the FAIRification of drug screening experiments. PMID:33300000
COVID-19 Knowledge Extractor (COKE): A Tool and a Web Portal to Extract Drug - Target Protein Associations from the CORD-19 Corpus of Scientific Publications on COVID-19. PMID:33269341
Deformable Liposomal Hydrogel for Dermal and Transdermal Delivery of Meloxicam. PMID:33262590
Actionable Cytopathogenic Host Responses of Human Alveolar Type 2 Cells to SARS-CoV-2. PMID:33259812
Anti-inflammatory activity of Radix Angelicae biseratae in the treatment of osteoarthritis determined by systematic pharmacology and in vitro experiments. PMID:33235614
The urgent need for pan-antiviral agents: from multitarget discovery to multiscale design. PMID:33225723
The Clinical Kinase Index: A Method to Prioritize Understudied Kinases as Drug Targets for the Treatment of Cancer. PMID:33205077
Repurposing the Antidepressant Sertraline as SHMT Inhibitor to Suppress Serine/Glycine Synthesis-Addicted Breast Tumor Growth. PMID:33203732
Serum 4β-hydroxycholesterol increases during fluconazole treatment. PMID:33201347
A Physiologically-Based Pharmacokinetic Model of Trimethoprim for MATE1, OCT1, OCT2, and CYP2C8 Drug-Drug-Gene Interaction Predictions. PMID:33182761
In-silico drug repurposing for targeting SARS-CoV-2 main protease (Mpro). PMID:33179568
Lung transcriptome of a COVID-19 patient and systems biology predictions suggest impaired surfactant production which may be druggable by surfactant therapy. PMID:33173052
Biological network analysis with deep learning. PMID:33169146
COVID19 Drug Repository: text-mining the literature in search of putative COVID19 therapeutics. PMID:33166390
Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of coronavirus. PMID:33152616
Gold-Catalyzed Synthesis of Small Rings. PMID:33136374
Multi-omics-based identification of SARS-CoV-2 infection biology and candidate drugs against COVID-19. PMID:33131530
Prebiotically Plausible RNA Activation Compatible with Ribozyme-Catalyzed Ligation. PMID:33128282
Genetically engineered macrophages persist in solid tumors and locally deliver therapeutic proteins to activate immune responses. PMID:33115946
High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein. PMID:33103586
In silico identification of drug candidates against COVID-19. PMID:33102688
Target Adverse Event Profiles for Predictive Safety in the Postmarket Setting. PMID:33090463
In silico assessment of natural products and approved drugs as potential inhibitory scaffolds targeting aminoacyl-tRNA synthetases from Plasmodium. PMID:33088666
Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches. PMID:33076254
Dimethyl Fumarate and Its Esters: A Drug with Broad Clinical Utility? PMID:33066228
Computational Approaches in Preclinical Studies on Drug Discovery and Development. PMID:33062633
Toward Preparing a Knowledge Base to Explore Potential Drugs and Biomedical Entities Related to COVID-19: Automated Computational Approach. PMID:33055059
DNA-Encoded Chemistry: Drug Discovery from a Few Good Reactions. PMID:33044817
Cryo-EM structures reveal distinct mechanisms of inhibition of the human multidrug transporter ABCB1. PMID:33020312
Mouse Genetic Reference Populations: Cellular Platforms for Integrative Systems Genetics. PMID:33010949
RepCOOL: computational drug repositioning via integrating heterogeneous biological networks. PMID:33008415
An in-silico evaluation of COVID-19 main protease with clinically approved drugs. PMID:33007575
Identification of the significant pathways of Banxia Houpu decoction in the treatment of depression based on network pharmacology. PMID:32997725
Transcriptomics-Based Drug Repurposing Approach Identifies Novel Drugs against Sorafenib-Resistant Hepatocellular Carcinoma. PMID:32977582
Physiologically-Based Pharmacokinetic (PBPK) Modeling Providing Insights into Fentanyl Pharmacokinetics in Adults and Pediatric Patients. PMID:32977559
Comprehending Meningioma Signaling Cascades Using Multipronged Proteomics Approaches & Targeted Validation of Potential Markers. PMID:32974197
Mechanisms and Molecular Targets of the Tao-Hong-Si-Wu-Tang Formula for Treatment of Osteonecrosis of Femoral Head: A Network Pharmacology Study. PMID:32963569
A computational approach to drug repurposing against SARS-CoV-2 RNA dependent RNA polymerase (RdRp). PMID:32948103
NEDD: a network embedding based method for predicting drug-disease associations. PMID:32938396
Genome-Scale Metabolic Model of the Human Pathogen Candida albicans: A Promising Platform for Drug Target Prediction. PMID:32932905
ANDDigest: a new web-based module of ANDSystem for the search of knowledge in the scientific literature. PMID:32921303
Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach. PMID:32920239
Ensemble Learning Prediction of Drug-Target Interactions Using GIST Descriptor Extracted from PSSM-Based Evolutionary Information. PMID:32908888
Pharmacodynamic Biomarkers for Emerging LRRK2 Therapeutics. PMID:32903744
Study on Intervention Mechanism of Yiqi Huayu Jiedu Decoction on ARDS Based on Network Pharmacology. PMID:32849901
Repurposing of Kinase Inhibitors for Treatment of COVID-19. PMID:32778962
The Literature of Chemoinformatics: 1978-2018. PMID:32759729
A deep learning framework for high-throughput mechanism-driven phenotype compound screening. PMID:32743586
Proteomic approaches for characterizing renal cell carcinoma. PMID:32742246
Long non-coding RNAs in regulation of adipogenesis and adipose tissue function. PMID:32730204
Identification of prognosis-related genes and construction of multi-regulatory networks in pancreatic cancer microenvironment by bioinformatics analysis. PMID:32724299
Exploring Drug Treatment Patterns Based on the Action of Drug and Multilayer Network Model. PMID:32708644
In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors. PMID:32684114
The In Silico Characterization of a Salicylic Acid Analogue Coding Gene Clusters in Selected Pseudomonas fluorescens Strains. PMID:32671125
High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2. PMID:32668701
Evolutionary chemical binding similarity approach integrated with 3D-QSAR method for effective virtual screening. PMID:32664863
Identification of potential inhibitors of three key enzymes of SARS-CoV2 using computational approach. PMID:32658735
Small angle X-ray scattering and molecular dynamic simulations provide molecular insight for stability of recombinant human transferrin. PMID:32647821
Hybrid phenotype mining method for investigating off-target protein and underlying side effects of anti-tumor immunotherapy. PMID:32646421
Discovery of Synergistic and Antagonistic Drug Combinations against SARS-CoV-2 In Vitro. PMID:32637956
The EU-ToxRisk method documentation, data processing and chemical testing pipeline for the regulatory use of new approach methods. PMID:32632539
A Novel Triple Matrix Factorization Method for Detecting Drug-Side Effect Association Based on Kernel Target Alignment. PMID:32596314
Impact of Food and Drink Administration Vehicles on Paediatric Formulation Performance: Part 1-Effects on Solubility of Poorly Soluble Drugs. PMID:32592045
Physiologically-Based Pharmacokinetic (PBPK) Modeling of Buprenorphine in Adults, Children and Preterm Neonates. PMID:32585880
Pharmacovigilance in patients with diabetes: A data-driven analysis identifying specific RAS antagonists with adverse pulmonary safety profiles that have implications for COVID-19 morbidity and mortality. PMID:32561317
The Performance of Gene Expression Signature-Guided Drug-Disease Association in Different Categories of Drugs and Diseases. PMID:32560162
A Mechanistic, Enantioselective, Physiologically Based Pharmacokinetic Model of Verapamil and Norverapamil, Built and Evaluated for Drug-Drug Interaction Studies. PMID:32560124
pyMeSHSim: an integrative python package for biomedical named entity recognition, normalization, and comparison of MeSH terms. PMID:32552728
PvP01-DB: computational structural and functional characterization of soluble proteome of PvP01 strain of Plasmodium vivax. PMID:32542363
SARS-CoV-2 receptor networks in diabetic and COVID-19 associated kidney disease. PMID:32511461
Next Generation Sequencing and Machine Learning Technologies Are Painting the Epigenetic Portrait of Glioblastoma. PMID:32500035
Systematic metabolic analysis of potential target, therapeutic drug, diagnostic method and animal model applicability in three neurodegenerative diseases. PMID:32461378
SYNERGxDB: an integrative pharmacogenomic portal to identify synergistic drug combinations for precision oncology. PMID:32442307
ThETA: transcriptome-driven efficacy estimates for gene-based TArget discovery. PMID:32437556
Molecular dissection of Chagas induced cardiomyopathy reveals central disease associated and druggable signaling pathways. PMID:32433643
Virtual Screening and the In Vitro Assessment of the Antileishmanial Activity of Lignans. PMID:32408657
Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost. PMID:32393773
Dual SMO/BRAF Inhibition by Flavonolignans from Silybum marianum †. PMID:32380762
DRUGPATH: The Drug Gene Pathway Meta-Database. PMID:32365960
Essential Medicinal Chemistry of Essential Medicines. PMID:32352778
Robotically handled whole-tissue culture system for the screening of oral drug formulations. PMID:32341538
Dual graph convolutional neural network for predicting chemical networks. PMID:32321421
Fr-PPIChem: An Academic Compound Library Dedicated to Protein-Protein Interactions. PMID:32320205
Pharmacodynamics of Ceftiofur Selected by Genomic and Proteomic Approaches of Streptococcus parauberis Isolated from the Flounder, Paralichthys olivaceus. PMID:32318593
Anticrystal Engineering of Ketoprofen and Ester Local Anesthetics: Ionic Liquids or Deep Eutectic Mixtures? PMID:32316479
Meltome atlas-thermal proteome stability across the tree of life. PMID:32284610
Cell death and survival due to cytotoxic exposure modelled as a two-state Ising system. PMID:32257323
Modified linear regression predicts drug-target interactions accurately. PMID:32251481
MEDICASCY: A Machine Learning Approach for Predicting Small-Molecule Drug Side Effects, Indications, Efficacy, and Modes of Action. PMID:32237745
How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques. PMID:32210186
Antimalarial Peptide and Polyketide Natural Products from the Fijian Marine Cyanobacterium Moorea producens. PMID:32197482
Repositioning of Hypoglycemic Drug Linagliptin for Cancer Treatment. PMID:32194417
A deep learning-based method for drug-target interaction prediction based on long short-term memory neural network. PMID:32183788
Machine learning prediction of oncology drug targets based on protein and network properties. PMID:32171238
Comprehensive Parent-Metabolite PBPK/PD Modeling Insights into Nicotine Replacement Therapy Strategies. PMID:32166575
Exploration of the Molecular Mechanism of FUZI (Aconiti Lateralis Radix Praeparata) in Allergic Rhinitis Treatment Based on Network Pharmacology. PMID:32114589
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge. PMID:32107702
Identification of targeted therapy options for gastric adenocarcinoma by comprehensive analysis of genomic data. PMID:32107691
Classification of clear cell renal cell carcinoma based on PKM alternative splicing. PMID:32095654
Discovery of sulfone-resistant dihydropteroate synthase (DHPS) as a target enzyme for kaempferol, a natural flavanoid. PMID:32083215
Prediction of Drug-Drug Interactions by Using Profile Fingerprint Vectors and Protein Similarities. PMID:32082699
Towards a Treatment for Gulf War Illness: A Consensus Docking Approach. PMID:32074351
Exploration of databases and methods supporting drug repurposing: a comprehensive survey. PMID:32055842
DeepCPI: A Deep Learning-based Framework for Large-scale in silico Drug Screening. PMID:32035227
Bioinformatics for Renal and Urinary Proteomics: Call for Aggrandization. PMID:32024005
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. PMID:32002781
GANsDTA: Predicting Drug-Target Binding Affinity Using GANs. PMID:31993067
Machine learning approaches and databases for prediction of drug-target interaction: a survey paper. PMID:31950972
In silico analysis of alternative splicing on drug-target gene interactions. PMID:31924844
Potential Therapeutic Approaches to Alzheimer's Disease By Bioinformatics, Cheminformatics And Predicted Adme-Tox Tools. PMID:31885353
Membrane receptor activation mechanisms and transmembrane peptide tools to elucidate them. PMID:31879273
Ionic Liquid Forms of the Antimalarial Lumefantrine in Combination with LFCS Type IIIB Lipid-Based Formulations Preferentially Increase Lipid Solubility, In Vitro Solubilization Behavior and In Vivo Exposure. PMID:31877828
Associating lncRNAs with small molecules via bilevel optimization reveals cancer-related lncRNAs. PMID:31877126
DDIGIP: predicting drug-drug interactions based on Gaussian interaction profile kernels. PMID:31874609
Overlap matrix completion for predicting drug-associated indications. PMID:31869322
Translational Knowledge Discovery Between Drug Interactions and Pharmacogenetics. PMID:31863452
Biological representation of chemicals using latent target interaction profile. PMID:31861982
Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge. PMID:31858363
A network pharmacology approach to reveal the protective mechanism of Salvia miltiorrhiza-Dalbergia odorifera coupled-herbs on coronary heart disease. PMID:31852981
C-Linked Glycomimetic Libraries Accessed by the Passerini Reaction. PMID:31835639
An omics perspective on drug target discovery platforms. PMID:31774113
Systematically Prioritizing Candidates in Genome-Based Drug Repurposing. PMID:31769998
Pyrido[2,3-d]pyrimidin-7(8H)-ones: Synthesis and Biomedical Applications. PMID:31744155
Mapping the perturbome network of cellular perturbations. PMID:31723137
Enhancement of antibiotics antimicrobial activity due to the silver nanoparticles impact on the cell membrane. PMID:31703098
Attractor - a new turning point in drug discovery. PMID:31686779
R-BIND: An Interactive Database for Exploring and Developing RNA-Targeted Chemical Probes. PMID:31589399
Towards precision medicine: interrogating the human genome to identify drug pathways associated with potentially functional, population-differentiated polymorphisms. PMID:31578463
Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity. PMID:31541145
Enabling Web-scale data integration in biomedicine through Linked Open Data. PMID:31531395
Drug repositioning based on bounded nuclear norm regularization. PMID:31510658
ABCD: Alzheimer's disease Biomarkers Comprehensive Database. PMID:31501752
Molecular Docking: Shifting Paradigms in Drug Discovery. PMID:31487867
Potentially repurposable drugs for schizophrenia identified from its interactome. PMID:31481665
Copper-Catalyzed Electrophilic Chlorocyclization Reaction Using Sodium Chloride as the Source of Electrophilic Chlorine. PMID:31459785
Dexamethasone and Fludrocortisone Inhibit Hedgehog Signaling in Embryonic Cells. PMID:31459282
Exploring the new horizons of drug repurposing: A vital tool for turning hard work into smart work. PMID:31421629
The Methodological Trends of Traditional Herbal Medicine Employing Network Pharmacology. PMID:31412658
Binding site characterization - similarity, promiscuity, and druggability. PMID:31391887
Identifying subpathway signatures for individualized anticancer drug response by integrating multi-omics data. PMID:31387579
Bioassay Directed Isolation, Biological Evaluation and in Silico Studies of New Isolates from Pteris cretica L. PMID:31331076
Insights into Computational Drug Repurposing for Neurodegenerative Disease. PMID:31326236
Molecular simulation studies on B-cell lymphoma/leukaemia 11A (BCL11A). PMID:31312380
A review of drug knowledge discovery using BioNLP and tensor or matrix decomposition. PMID:31307133
FoodOn: a harmonized food ontology to increase global food traceability, quality control and data integration. PMID:31304272
Molecular docking and pharmacokinetic evaluation of natural compounds as targeted inhibitors against Crz1 protein in Rhizoctonia solani. PMID:31285645
Prioritizing target-disease associations with novel safety and efficacy scoring methods. PMID:31285471
Ollivier-Ricci Curvature-Based Method to Community Detection in Complex Networks. PMID:31278341
Trader as a new optimization algorithm predicts drug-target interactions efficiently. PMID:31249365
Use of Genetic Variants Related to Antihypertensive Drugs to Inform on Efficacy and Side Effects. PMID:31234639
Rational discovery of dual-indication multi-target PDE/Kinase inhibitor for precision anti-cancer therapy using structural systems pharmacology. PMID:31206508
The Cancer Drug Fraction of Metabolism Database. PMID:31206254
LncRNA H19 regulates PI3K-Akt signal pathway by functioning as a ceRNA and predicts poor prognosis in colorectal cancer: integrative analysis of dysregulated ncRNA-associated ceRNA network. PMID:31164794
Herb-drug interactions: a novel algorithm-assisted information system for pharmacokinetic drug interactions with herbal supplements in cancer treatment. PMID:31154477
Mutational burden and signatures in 4000 Japanese cancers provide insights into tumorigenesis and response to therapy. PMID:31152682
Strictinin, a novel ROR1-inhibitor, represses triple negative breast cancer survival and migration via modulation of PI3K/AKT/GSK3ß activity. PMID:31150511
In silico Identification and Mechanism Exploration of Hepatotoxic Ingredients in Traditional Chinese Medicine. PMID:31130860
Computational models for the prediction of adverse cardiovascular drug reactions. PMID:31118067
Non-sedating antihistamines block G-protein-gated inwardly rectifying K+ channels. PMID:31116876
PathFXweb: a web application for identifying drug safety and efficacy phenotypes. PMID:31114840
Integrative Analysis of DiseaseLand Omics Database for Disease Signatures and Treatments: A Bipolar Case Study. PMID:31114610
Novel sublingual tablets of Atorvastatin calcium/Trimetazidine hydrochloride combination; HPTLC quantification, in vitro formulation and characterization. PMID:31061623
An Overview of Molecular Modeling for Drug Discovery with Specific Illustrative Examples of Applications. PMID:31052253
CANCROX: a cross-species cancer therapy database. PMID:31032838
A bioinformatics investigation into the pharmacological mechanisms of the effect of Fufang Danshen on pain based on methodologies of network pharmacology. PMID:30976033
Virtual Screen for Repurposing of Drugs for Candidate Influenza a M2 Ion-Channel Inhibitors. PMID:30972303
TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data. PMID:30963287
Targeting Tyrosine Kinases in Cancer: Lessons for an Effective Targeted Therapy in the Clinic. PMID:30959887
Phenotypes associated with genes encoding drug targets are predictive of clinical trial side effects. PMID:30952858
Identification of gene-phenotype connectivity associated with flavanone naringenin by functional network analysis. PMID:30918758
Encircling the regions of the pharmacogenomic landscape that determine drug response. PMID:30914058
The impact of standard accelerated stability conditions on antibody higher order structure as assessed by mass spectrometry. PMID:30913973
Examining Socioeconomic and Computational Aspects of Vaccine Pharmacovigilance. PMID:30911546
Beyond the Flavour: The Potential Druggability of Chemosensory G Protein-Coupled Receptors. PMID:30897734
Adverse Event Circumstances and the Case of Drug Interactions. PMID:30893930
KMR: knowledge-oriented medicine representation learning for drug-drug interaction and similarity computation. PMID:30874969
Study of serious adverse drug reactions using FDA-approved drug labeling and MedDRA. PMID:30871458
Mutations in gliclazide-associated genes may predict poor bladder cancer prognosis. PMID:30868054
Leveraging Big Data to Transform Drug Discovery. PMID:30848458
Network Pharmacology Databases for Traditional Chinese Medicine: Review and Assessment. PMID:30846939
PharmActa: Empowering Patients to Avoid Clinical Significant Drug⁻Herb Interactions. PMID:30781500
Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules. PMID:30767086
An in silico design of bioavailability for kinase inhibitors evaluating the mechanistic rationale in the CYP metabolism of erlotinib. PMID:30762124
A Massively Parallel Selection of Small Molecule-RNA Motif Binding Partners Informs Design of an Antiviral from Sequence. PMID:30719503
OptiPharm: An evolutionary algorithm to compare shape similarity. PMID:30718737
Conserved Disease Modules Extracted From Multilayer Heterogeneous Disease and Gene Networks for Understanding Disease Mechanisms and Predicting Disease Treatments. PMID:30713550
Tetrazoles via Multicomponent Reactions. PMID:30707567
Assessing the public landscape of clinical-stage pharmaceuticals through freely available online databases. PMID:30690196
Systems Pharmacology Dissection of Multi-Scale Mechanisms of Action of Huo-Xiang-Zheng-Qi Formula for the Treatment of Gastrointestinal Diseases. PMID:30687082
Large-scale analysis of human gene expression variability associates highly variable drug targets with lower drug effectiveness and safety. PMID:30649201
Identifying primary site of lung-limited Cancer of unknown primary based on relative gene expression orderings. PMID:30642283
eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates. PMID:30621790
Wireless Electrochemical Detection on a Microfluidic Compact Disc (CD) and Evaluation of Redox-Amplification during Flow. PMID:30621031
The integration of pharmacophore-based 3D QSAR modeling and virtual screening in safety profiling: A case study to identify antagonistic activities against adenosine receptor, A2A, using 1,897 known drugs. PMID:30605479
In silico repositioning of approved drugs against Schistosoma mansoni energy metabolism targets. PMID:30596650
A Network Pharmacology Analysis to Explore the Effect of Astragali Radix-Radix Angelica Sinensis on Traumatic Brain Injury. PMID:30596090
Workflow for defining reference chemicals for assessing performance of in vitro assays. PMID:30570668
In vitro antiplasmodial activity, pharmacokinetic profiles and interference in isoprenoid pathway of 2-aniline-3-hydroxy-1.4-naphthoquinone derivatives. PMID:30567541
Synthetic lethal combinations of low-toxicity drugs for breast cancer identified in silico by genetic screens in yeast. PMID:30555636
The changing landscape of phase II/III metastatic sarcoma clinical trials-analysis of ClinicalTrials.gov. PMID:30545340
Prediction of Membrane Permeation of Drug Molecules by Combining an Implicit Membrane Model with Machine Learning. PMID:30540459
Systematic domain-based aggregation of protein structures highlights DNA-, RNA- and other ligand-binding positions. PMID:30535108
Predicting protein targets for drug-like compounds using transcriptomics. PMID:30532261
PathFX provides mechanistic insights into drug efficacy and safety for regulatory review and therapeutic development. PMID:30532240
An integrative machine learning approach for prediction of toxicity-related drug safety. PMID:30515477
Toward Learned Chemical Perception of Force Field Typing Rules. PMID:30512951
Data-Independent Acquisition Mass Spectrometry To Quantify Protein Levels in FFPE Tumor Biopsies for Molecular Diagnostics. PMID:30481034
In Silico Profiling of Clinical Phenotypes for Human Targets Using Adverse Event Data. PMID:30477159
Effects of PKM2 on global metabolic changes and prognosis in hepatocellular carcinoma: from gene expression to drug discovery. PMID:30463528
Drug repositioning using drug-disease vectors based on an integrated network. PMID:30463505
Onset timing of statin-induced musculoskeletal adverse events and concomitant drug-associated shift in onset timing of MAEs. PMID:30443347
A Drug-Side Effect Context-Sensitive Network approach for drug target prediction. PMID:30428013
pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments. PMID:30406372
ezCADD: A Rapid 2D/3D Visualization-Enabled Web Modeling Environment for Democratizing Computer-Aided Drug Design. PMID:30403855
SymMap: an integrative database of traditional Chinese medicine enhanced by symptom mapping. PMID:30380087
SwissMTB: establishing comprehensive molecular cancer diagnostics in Swiss clinics. PMID:30373609
Using a Consensus Docking Approach to Predict Adverse Drug Reactions in Combination Drug Therapies for Gulf War Illness. PMID:30373189
Target-Adverse Event Profiles to Augment Pharmacovigilance: A Pilot Study With Six New Molecular Entities. PMID:30354029
Escaping Atom Types in Force Fields Using Direct Chemical Perception. PMID:30351006
Rationalizing Secondary Pharmacology Screening Using Human Genetic and Pharmacological Evidence. PMID:30346593
Using Machine Learning to Predict Synergistic Antimalarial Compound Combinations With Novel Structures. PMID:30333748
Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations? PMID:30320271
Crystal structure of ethyl 4-[4-(di-methyl-amino)-phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate. PMID:30319791
Preparation and Evaluation of Lipid-Based Liquid Crystalline Formulation of Fenofibrate. PMID:30310774
Multimodal network diffusion predicts future disease-gene-chemical associations. PMID:30304494
Context-enriched interactome powered by proteomics helps the identification of novel regulators of macrophage activation. PMID:30303482
Humanization of Antibodies using a Statistical Inference Approach. PMID:30287940
Tumor-preventing activity of aspirin in multiple cancers based on bioinformatic analyses. PMID:30280037
FINDSITEcomb2.0: A New Approach for Virtual Ligand Screening of Proteins and Virtual Target Screening of Biomolecules. PMID:30278128
Association of Pioglitazone with Increased Risk of Prostate Cancer and Pancreatic Cancer: A Functional Network Study. PMID:30255424
Context-dependent prediction of protein complexes by SiComPre. PMID:30245847
A Combined In Vitro/In Silico Approach to Identifying Off-Target Receptor Toxicity. PMID:30240756
Drug Repurposing of Metabolic Agents in Malignant Glioma. PMID:30223473
Drug Target Commons 2.0: a community platform for systematic analysis of drug-target interaction profiles. PMID:30219839
Identification of Missing Carbon Fixation Enzymes as Potential Drug Targets in Mycobacterium Tuberculosis. PMID:30218604
In silico fragment-mapping method: a new tool for fragment-based/structure-based drug discovery. PMID:30196523
Copy Number Alterations in Tumor Genomes Deleting Antineoplastic Drug Targets Partially Compensated by Complementary Amplifications. PMID:30194077
Chemical space of Escherichia coli dihydrofolate reductase inhibitors: New approaches for discovering novel drugs for old bugs. PMID:30192413
Prediction of Novel Drugs and Diseases for Hepatocellular Carcinoma Based on Multi-Source Simulated Annealing Based Random Walk. PMID:30173379
Binding site matching in rational drug design: algorithms and applications. PMID:30169563
Screening and identification of key biomarkers in bladder carcinoma: Evidence from bioinformatics analysis. PMID:30127900
Review of Drug Repositioning Approaches and Resources. PMID:30123072
Approaches to target tractability assessment - a practical perspective. PMID:30108951
Computational resources associating diseases with genotypes, phenotypes and exposures. PMID:30102366
Therapeutic Effect of Repurposed Temsirolimus in Lung Adenocarcinoma Model. PMID:30087612
A chronological pharmacovigilance network analytics approach for predicting adverse drug events. PMID:30085102
Using quantitative systems pharmacology to evaluate the drug efficacy of COX-2 and 5-LOX inhibitors in therapeutic situations. PMID:30083389
Designing Algorithms To Aid Discovery by Chemical Robots. PMID:30062108
ADReCS-Target: target profiles for aiding drug safety research and application. PMID:30053268
Identification of drug target candidates of the swine pathogen Actinobacillus pleuropneumoniae by construction of protein-protein interaction network. PMID:30047117
Multi-objective de novo drug design with conditional graph generative model. PMID:30043127
Netpredictor: R and Shiny package to perform drug-target network analysis and prediction of missing links. PMID:30012095
Identification by virtual screening and functional characterisation of novel positive and negative allosteric modulators of the α7 nicotinic acetylcholine receptor. PMID:30009834
Predicting Potential Drugs for Breast Cancer based on miRNA and Tissue Specificity. PMID:29989066
Identification of Antifungal Targets Based on Computer Modeling. PMID:29973534
A synoptic survey of select wastewater-tracer compounds and the pesticide imidacloprid in Florida's ambient freshwaters. PMID:29951939
In silico approach in reveal traditional medicine plants pharmacological material basis. PMID:29946351
ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database. PMID:29943074
Thymoquinone ameliorates some endocrine parameters and histological alteration in a rat model of polycystic ovary syndrome. PMID:29942936
The Emerging Potential for Network Analysis to Inform Precision Cancer Medicine. PMID:29908887
Learning Opportunities for Drug Repositioning via GWAS and PheWAS Findings. PMID:29888080
Molecular profiling and sequential somatic mutation shift in hypermutator tumours harbouring POLE mutations. PMID:29880869
Data Mining and Machine Learning Models for Predicting Drug Likeness and Their Disease or Organ Category. PMID:29868564
Systems Pharmacology Dissection of Traditional Chinese Medicine Wen-Dan Decoction for Treatment of Cardiovascular Diseases. PMID:29861771
Systematic Identification of Druggable Epithelial-Stromal Crosstalk Signaling Networks in Ovarian Cancer. PMID:29860390
Synthetic Lethality-based Identification of Targets for Anticancer Drugs in the Human Signaling Network. PMID:29855504
Urinary Proteome Analysis Identified Neprilysin and VCAM as Proteins Involved in Diabetic Nephropathy. PMID:29854824
Mechanism-based Pharmacovigilance over the Life Sciences Linked Open Data Cloud. PMID:29854169
Genome-wide association meta-analysis highlights light-induced signaling as a driver for refractive error. PMID:29808027
RepTB: a gene ontology based drug repurposing approach for tuberculosis. PMID:29785561
The Prediction of Drug-Disease Correlation Based on Gene Expression Data. PMID:29770330
A strategy to find novel candidate anti-Alzheimer's disease drugs by constructing interaction networks between drug targets and natural compounds in medical plants. PMID:29770277
Transcriptome based individualized therapy of refractory pediatric sarcomas: feasibility, tolerability and efficacy. PMID:29755686
Multi-target drug repositioning by bipartite block-wise sparse multi-task learning. PMID:29745839
Identification of new EphA4 inhibitors by virtual screening of FDA-approved drugs. PMID:29743517
Optimising drug dosing in patients receiving extracorporeal membrane oxygenation. PMID:29732181
The Mu.Ta.Lig. Chemotheca: A Community-Populated Molecular Database for Multi-Target Ligands Identification and Compound-Repurposing. PMID:29725591
Shared liver-like transcriptional characteristics in liver metastases and corresponding primary colorectal tumors. PMID:29721060
Impact of Neurodegenerative Diseases on Drug Binding to Brain Tissues: From Animal Models to Human Samples. PMID:29675823
PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials. PMID:29662024
SPIDR: small-molecule peptide-influenced drug repurposing. PMID:29661129
Analyzing user interactions with biomedical ontologies: A visual perspective. PMID:29657560
Detecting Disease Specific Pathway Substructures through an Integrated Systems Biology Approach. PMID:29657291
The genetics of smoking in individuals with chronic obstructive pulmonary disease. PMID:29631575
Drug Repositioning in Glioblastoma: A Pathway Perspective. PMID:29615902
Computational repositioning and preclinical validation of mifepristone for human vestibular schwannoma. PMID:29615643
Methylation-to-Expression Feature Models of Breast Cancer Accurately Predict Overall Survival, Distant-Recurrence Free Survival, and Pathologic Complete Response in Multiple Cohorts. PMID:29581450
Docking-based inverse virtual screening: methods, applications, and challenges. PMID:29577065
Association Between Serotonin Syndrome and Second-Generation Antipsychotics via Pharmacological Target-Adverse Event Analysis. PMID:29575568
Large-scale computational drug repositioning to find treatments for rare diseases. PMID:29560273
A novel computational approach for drug repurposing using systems biology. PMID:29534151
Multiancestry genome-wide association study of 520,000 subjects identifies 32 loci associated with stroke and stroke subtypes. PMID:29531354
Comparative assessment of strategies to identify similar ligand-binding pockets in proteins. PMID:29523085
Comparing Mechanistic and Preclinical Predictions of Volume of Distribution on a Large Set of Drugs. PMID:29520503
Analysis of a gene panel for targeted sequencing of colorectal cancer samples. PMID:29507673
From gene networks to drugs: systems pharmacology approaches for AUD. PMID:29497781
Expanding biological space coverage enhances the prediction of drug adverse effects in human using in vitro activity profiles. PMID:29491351
It is time to apply biclustering: a comprehensive review of biclustering applications in biological and biomedical data. PMID:29490019
A global network of biomedical relationships derived from text. PMID:29490008
PhLeGrA: Graph Analytics in Pharmacology over the Web of Life Sciences Linked Open Data. PMID:29479581
Exploring the Viral Channel KcvPBCV-1 Function via Computation. PMID:29476260
Inferences of individual drug responses across diverse cancer types using a novel competing endogenous RNA network. PMID:29464864
Folic acid derived-P5779 mimetics regulate DAMP-mediated inflammation through disruption of HMGB1:TLR4:MD-2 axes. PMID:29447234
Revisiting the Therapeutic Potential of Bothrops jararaca Venom: Screening for Novel Activities Using Connectivity Mapping. PMID:29415440
Quantitative self-assembly prediction yields targeted nanomedicines. PMID:29403054
Adverse drug reactions triggered by the common HLA-B*57:01 variant: virtual screening of DrugBank using 3D molecular docking. PMID:29383457
Beyond genomics: understanding exposotypes through metabolomics. PMID:29373992
Gene annotation bias impedes biomedical research. PMID:29358745
Repurposed FDA-approved drugs targeting genes influencing aging can extend lifespan and healthspan in rotifers. PMID:29340835
Antibacterial Evaluation and Virtual Screening of New Thiazolyl-Triazole Schiff Bases as Potential DNA-Gyrase Inhibitors. PMID:29324679
Meta-analysis of human gene expression in response to Mycobacterium tuberculosis infection reveals potential therapeutic targets. PMID:29321020
A census of P. longum's phytochemicals and their network pharmacological evaluation for identifying novel drug-like molecules against various diseases, with a special focus on neurological disorders. PMID:29320554
Biotea: semantics for Pubmed Central. PMID:29312824
Putative functional genes in idiopathic dilated cardiomyopathy. PMID:29311597
Genome scale metabolic models as tools for drug design and personalized medicine. PMID:29304175
A unified frame of predicting side effects of drugs by using linear neighborhood similarity. PMID:29297371
Precursor-directed combinatorial biosynthesis of cephalosporin analogue by endolithic actinobacterium Streptomyces sp. AL51 by utilizing thiophene derivative. PMID:29291144
Green Synthesis of Halogenated Thiophenes, Selenophenes and Benzo[b]selenophenes Using Sodium Halides as a Source of Electrophilic Halogens. PMID:29277842
A network-based meta-analysis for characterizing the genetic landscape of human aging. PMID:29270911
Sequential feature selection and inference using multi-variate random forests. PMID:29267851
MICRA: an automatic pipeline for fast characterization of microbial genomes from high-throughput sequencing data. PMID:29258574
ToxiM: A Toxicity Prediction Tool for Small Molecules Developed Using Machine Learning and Chemoinformatics Approaches. PMID:29249969
eRepo-ORP: Exploring the Opportunity Space to Combat Orphan Diseases with Existing Drugs. PMID:29237557
In-Cardiome: integrated knowledgebase for coronary artery disease enabling translational research. PMID:29220465
Prediction of protein-ligand interactions from paired protein sequence motifs and ligand substructures. PMID:29218866
Local and global anatomy of antibody-protein antigen recognition. PMID:29218757
Do cemeteries emit drugs? A case study from southern Germany. PMID:29209976
Altered expression of metabolites and proteins in wild and caged fish exposed to wastewater effluents in situ. PMID:29208926
Biomarkers: Delivering on the expectation of molecularly driven, quantitative health. PMID:29199461
Differential prioritization of therapies to subtypes of triple negative breast cancer using a systems medicine method. PMID:29190967
Drug-Target Interaction Prediction through Label Propagation with Linear Neighborhood Information. PMID:29186828
The OncoPPi Portal: an integrative resource to explore and prioritize protein-protein interactions for cancer target discovery. PMID:29186335
Identification of Candidate Allosteric Modulators of the M1 Muscarinic Acetylcholine Receptor Which May Improve Vagus Nerve Stimulation in Chronic Tinnitus. PMID:29184482
Functional mapping and annotation of genetic associations with FUMA. PMID:29184056
In silico-based screen synergistic drug combinations from herb medicines: a case using Cistanche tubulosa. PMID:29180652
Chemometric and high-resolution mass spectrometry tools for the characterization and comparison of raw and treated wastewater samples of a pilot plant on the SIPIBEL site. PMID:29170926
THANATOS: an integrative data resource of proteins and post-translational modifications in the regulation of autophagy. PMID:29157087
Functional network analysis of gene-phenotype connectivity associated with temozolomide. PMID:29152101
SuperDRUG2: a one stop resource for approved/marketed drugs. PMID:29140469
DrugBank 5.0: a major update to the DrugBank database for 2018. PMID:29126136
PedAM: a database for Pediatric Disease Annotation and Medicine. PMID:29126123
Are there physicochemical differences between allosteric and competitive ligands? PMID:29125840
Systems Study on the Antirheumatic Mechanism of Tibetan Medicated-Bath Therapy Using Wuwei-Ganlu-Yaoyu-Keli. PMID:29090217
Assessment of the significance of patent-derived information for the early identification of compound-target interaction hypotheses. PMID:29086108
An optimized SPE-LC-MS/MS method for antibiotics residue analysis in ground, surface and treated water samples by response surface methodology- central composite design. PMID:29075502
The Novel Triazolonaphthalimide Derivative LSS-11 Synergizes the Anti-Proliferative Effect of Paclitaxel via STAT3-Dependent MDR1 and MRP1 Downregulation in Chemoresistant Lung Cancer Cells. PMID:29072615
Predicting combinative drug pairs towards realistic screening via integrating heterogeneous features. PMID:29072137
Comparative Network Analysis of Patients with Non-Small Cell Lung Cancer and Smokers for Representing Potential Therapeutic Targets. PMID:29062084
In silico analysis of putative drug and vaccine targets of the metabolic pathways of Actinobacillus pleuropneumoniae using a subtractive/comparative genomics approach. PMID:29032659
MD-Miner: a network-based approach for personalized drug repositioning. PMID:28984195
Drug repurposing in idiopathic pulmonary fibrosis filtered by a bioinformatics-derived composite score. PMID:28974751
Using a novel computational drug-repositioning approach (DrugPredict) to rapidly identify potent drug candidates for cancer treatment. PMID:28967908
Evidence-Based Precision Oncology with the Cancer Targetome. PMID:28964549
Exploring consumer exposure pathways and patterns of use for chemicals in the environment. PMID:28962356
E-Learning for Rare Diseases: An Example Using Fabry Disease. PMID:28946642
Systematic integration of biomedical knowledge prioritizes drugs for repurposing. PMID:28936969
Bitter or not? BitterPredict, a tool for predicting taste from chemical structure. PMID:28935887
Structure elucidation and in silico docking studies of a novel furopyrimidine antibiotics synthesized by endolithic bacterium Actinomadura sp. AL2. PMID:28932951
PIBAS FedSPARQL: a web-based platform for integration and exploration of bioinformatics datasets. PMID:28931422
Exploring the Human-Nipah Virus Protein-Protein Interactome. PMID:28904190
Critical Roles of Dual-Specificity Phosphatases in Neuronal Proteostasis and Neurological Diseases. PMID:28902166
Navigating freely-available software tools for metabolomics analysis. PMID:28890673
Identifying relationships between unrelated pharmaceutical target proteins on the basis of shared active compounds. PMID:28884009
Comparative Pharmacokinetic Study for Linezolid and Two Novel Antibacterial Oxazolidinone Derivatives in Rabbits: Can Differences in the Pharmacokinetic Properties Explain the Discrepancies between Their In Vivo and In Vitro Antibacterial Activities? PMID:28880210
Exploring sets of molecules from patents and relationships to other active compounds in chemical space networks. PMID:28871390
Integrated Computational Analysis of Genes Associated with Human Hereditary Insensitivity to Pain. A Drug Repurposing Perspective. PMID:28848388
Country and regional variations in purchase prices for essential cancer medications. PMID:28836947
Aromatic interactions at the ligand-protein interface: Implications for the development of docking scoring functions. PMID:28816025
Road Map for the Structure-Based Design of Selective Covalent HCV NS3/4A Protease Inhibitors. PMID:28815420
Discovery of Key Physicochemical, Structural, and Spatial Properties of RNA-Targeted Bioactive Ligands. PMID:28810078
T-Time: A data repository of T cell and calcium release-activated calcium channel activation imagery. PMID:28807036
Knowledge-guided gene prioritization reveals new insights into the mechanisms of chemoresistance. PMID:28800781
The Microphysiology Systems Database for Analyzing and Modeling Compound Interactions with Human and Animal Organ Models. PMID:28781990
NuBBEDB: an updated database to uncover chemical and biological information from Brazilian biodiversity. PMID:28775335
N-Doped TiO₂-Coated Ceramic Membrane for Carbamazepine Degradation in Different Water Qualities. PMID:28758982
MINERVA-a platform for visualization and curation of molecular interaction networks. PMID:28725475
Exploring anti-malarial potential of FDA approved drugs: an in silico approach. PMID:28720135
Thermoresponsive Elastin-b-Collagen-Like Peptide Bioconjugate Nanovesicles for Targeted Drug Delivery to Collagen-Containing Matrices. PMID:28719196
biochem4j: Integrated and extensible biochemical knowledge through graph databases. PMID:28708831
Microarray analysis of copy-number variations and gene expression profiles in prostate cancer. PMID:28700469
Prediction of Drug-Target Interaction Networks from the Integration of Protein Sequences and Drug Chemical Structures. PMID:28678206
Identification of potential trypanothione reductase inhibitors among commercially available β-carboline derivatives using chemical space, lead-like and drug-like filters, pharmacophore models and molecular docking. PMID:28656524
Mechanisms of action of sacubitril/valsartan on cardiac remodeling: a systems biology approach. PMID:28649439
Associations of Drug Lipophilicity and Extent of Metabolism with Drug-Induced Liver Injury. PMID:28640208
Inhibition of CDK4/6 by Palbociclib Significantly Extends Survival in Medulloblastoma Patient-Derived Xenograft Mouse Models. PMID:28637687
Machine learning workflow to enhance predictions of Adverse Drug Reactions (ADRs) through drug-gene interactions: application to drugs for cutaneous diseases. PMID:28623363
In silico re-identification of properties of drug target proteins. PMID:28617227
Drug repositioning for enzyme modulator based on human metabolite-likeness. PMID:28617219
Deficiency of TYROBP, an adapter protein for TREM2 and CR3 receptors, is neuroprotective in a mouse model of early Alzheimer's pathology. PMID:28612290
Knowledge Discovery in Biological Databases for Revealing Candidate Genes Linked to Complex Phenotypes. PMID:28609292
Using ChEMBL web services for building applications and data processing workflows relevant to drug discovery. PMID:28602100
Data-driven prediction of adverse drug reactions induced by drug-drug interactions. PMID:28595649
On the Integration of In Silico Drug Design Methods for Drug Repurposing. PMID:28588497
TCM-Mesh: The database and analytical system for network pharmacology analysis for TCM preparations. PMID:28588237
Network mirroring for drug repositioning. PMID:28539121
CarcinoPred-EL: Novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods. PMID:28522849
mTCTScan: a comprehensive platform for annotation and prioritization of mutations affecting drug sensitivity in cancers. PMID:28482068
Data on overlapping brain disorders and emerging drug targets in human Dopamine Receptors Interaction Network. PMID:28480319
WebGestalt 2017: a more comprehensive, powerful, flexible and interactive gene set enrichment analysis toolkit. PMID:28472511
Flexible Analog Search with Kernel PCA Embedded Molecule Vectors. PMID:28458783
Large-scale detection of drug off-targets: hypotheses for drug repurposing and understanding side-effects. PMID:28449705
In-Silico Drug discovery approach targeting receptor tyrosine kinase-like orphan receptor 1 for cancer treatment. PMID:28432357
Scaffold Diversity of Fungal Metabolites. PMID:28420994
Use of Graph Database for the Integration of Heterogeneous Biological Data. PMID:28416946
Stability of gabapentin in extemporaneously compounded oral suspensions. PMID:28414771
Palladium Catalyzed Asymmetric Three-Component Coupling of Boronic Esters, Indoles, and Allylic Acetates. PMID:28414430
Predicting neurological Adverse Drug Reactions based on biological, chemical and phenotypic properties of drugs using machine learning models. PMID:28408735
Imatinib and spironolactone suppress hepcidin expression. PMID:28385785
VLDL/LDL acts as a drug carrier and regulates the transport and metabolism of drugs in the body. PMID:28377633
Synergistic drug combinations for cancer identified in a CRISPR screen for pairwise genetic interactions. PMID:28319085
Predicting drug-drug interactions through drug structural similarities and interaction networks incorporating pharmacokinetics and pharmacodynamics knowledge. PMID:28316654
Adverse drug reactions triggered by the common HLA-B*57:01 variant: a molecular docking study. PMID:28303164
Systematic protein-protein interaction mapping for clinically relevant human GPCRs. PMID:28298427
CATTLE (CAncer treatment treasury with linked evidence): An integrated knowledge base for personalized oncology research and practice. PMID:28296354
Tracking Antibody Distribution with Near-Infrared Fluorescent Dyes: Impact of Dye Structure and Degree of Labeling on Plasma Clearance. PMID:28294622
A standard database for drug repositioning. PMID:28291243
Support for phosphoinositol 3 kinase and mTOR inhibitors as treatment for lupus using in-silico drug-repurposing analysis. PMID:28284231
Insights Into the Molecular Mechanism of Triptan Transport by P-glycoprotein. PMID:28283434
The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data. PMID:28270862
Using Drug Similarities for Discovery of Possible Adverse Reactions. PMID:28269889
A Topic-modeling Based Framework for Drug-drug Interaction Classification from Biomedical Text. PMID:28269875
IODNE: An integrated optimization method for identifying the deregulated subnetwork for precision medicine in cancer. PMID:28266149
Managing uncertainty in metabolic network structure and improving predictions using EnsembleFBA. PMID:28263984
Age-related trends in injection site reaction incidence induced by the tumor necrosis factor-α (TNF-α) inhibitors etanercept and adalimumab: the Food and Drug Administration adverse event reporting system, 2004-2015. PMID:28260984
Structure and physicochemical characterization of a naproxen-picolinamide cocrystal. PMID:28257010
Systematic Identification and Assessment of Therapeutic Targets for Breast Cancer Based on Genome-Wide RNA Interference Transcriptomes. PMID:28245581
The 2014 Philip S. Portoghese Medicinal Chemistry Lectureship: The "Phenylalkylaminome" with a Focus on Selected Drugs of Abuse. PMID:28244748
Drug voyager: a computational platform for exploring unintended drug action. PMID:28241745
Insights into the molecular mechanisms of Polygonum multiflorum Thunb-induced liver injury: a computational systems toxicology approach. PMID:28239160
Identification of novel MRP3 inhibitors based on computational models and validation using an in vitro membrane vesicle assay. PMID:28238947
Concentration-Dependent Antagonism and Culture Conversion in Pulmonary Tuberculosis. PMID:28205671
Exploring targeted therapy of osteosarcoma using proteomics data. PMID:28203090
Accelerating the semisynthesis of alkaloid-based drugs through metabolic engineering. PMID:28199297
Metabolomics: A Primer. PMID:28196646
Mining the Proteome of Fusobacterium nucleatum subsp. nucleatum ATCC 25586 for Potential Therapeutics Discovery: An In Silico Approach. PMID:28154519
A Comparative Analysis of Drug-Induced Hepatotoxicity in Clinically Relevant Situations. PMID:28151932
PharmGKB summary: Macrolide antibiotic pathway, pharmacokinetics/pharmacodynamics. PMID:28146011
Computational methods in drug discovery. PMID:28144341
Multiscale modeling reveals inhibitory and stimulatory effects of caffeine on acetaminophen-induced toxicity in humans. PMID:28130915
Preparation of arginine-glycine-aspartic acid-modified biopolymeric nanoparticles containing epigalloccatechin-3-gallate for targeting vascular endothelial cells to inhibit corneal neovascularization. PMID:28115846
Comparative interactomics for virus-human protein-protein interactions: DNA viruses versus RNA viruses. PMID:28097092
Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization. PMID:28090217
Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations. PMID:28074360
DockingApp: a user friendly interface for facilitated docking simulations with AutoDock Vina. PMID:28063067
Predicting potential drug-drug interactions by integrating chemical, biological, phenotypic and network data. PMID:28056782
Current status and perspectives of interventional clinical trials for glioblastoma - analysis of ClinicalTrials.gov. PMID:28049492
Neuroblastoma, a Paradigm for Big Data Science in Pediatric Oncology. PMID:28035989
HEDD: the human epigenetic drug database. PMID:28025347
Drug Repositioning for Alzheimer's Disease Based on Systematic 'omics' Data Mining. PMID:28005991
Computational chemistry at Janssen. PMID:27995515
A Predictive Model for Toxicity Effects Assessment of Biotransformed Hepatic Drugs Using Iterative Sampling Method. PMID:27934950
A comprehensive map of molecular drug targets. PMID:27910877
DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learning. PMID:27895719
Consensus Diversity Plots: a global diversity analysis of chemical libraries. PMID:27895718
Computational Discovery of Putative Leads for Drug Repositioning through Drug-Target Interaction Prediction. PMID:27893735
Identification of MYST3 as a novel epigenetic activator of ERα frequently amplified in breast cancer. PMID:27893709
From linked open data to molecular interaction: studying selectivity trends for ligands of the human serotonin and dopamine transporter. PMID:27891211
A review of validation strategies for computational drug repositioning. PMID:27881429
Genome, transcriptome and proteome: the rise of omics data and their integration in biomedical sciences. PMID:27881428
Monitoring of adherence to headache treatments by means of hair analysis. PMID:27866243
DPDR-CPI, a server that predicts Drug Positioning and Drug Repositioning via Chemical-Protein Interactome. PMID:27805045
Identification of potential biomarkers and drugs for papillary thyroid cancer based on gene expression profile analysis. PMID:27779685
Neurobiological Effects of Morphine after Spinal Cord Injury. PMID:27762659
Mass Spectrometry-Based Visualization of Molecules Associated with Human Habitats. PMID:27732780
A machine-learned computational functional genomics-based approach to drug classification. PMID:27695919
Enhancing Extraction of Drug-Drug Interaction from Literature Using Neutral Candidates, Negation, and Clause Dependency. PMID:27695078
Comprehensive functional analysis of the tousled-like kinase 2 frequently amplified in aggressive luminal breast cancers. PMID:27694828
Genome Sequence Variability Predicts Drug Precautions and Withdrawals from the Market. PMID:27690231
MeSHDD: Literature-based drug-drug similarity for drug repositioning. PMID:27678460
XMetDB: an open access database for xenobiotic metabolism. PMID:27651835
A corpus for plant-chemical relationships in the biomedical domain. PMID:27650402
Estimation of Intra-vitreal Half-Lifes in the Rabbit Eye with Semi-mechanistic Equations. PMID:27628626
DenHunt - A Comprehensive Database of the Intricate Network of Dengue-Human Interactions. PMID:27618709
Amending HIV Drugs: A Novel Small-Molecule Approach To Target Lupus Anti-DNA Antibodies. PMID:27603688
Clustering drug-drug interaction networks with energy model layouts: community analysis and drug repurposing. PMID:27599720
Systems Pharmacology Dissection of the Integrated Treatment for Cardiovascular and Gastrointestinal Disorders by Traditional Chinese Medicine. PMID:27597117
A novel integrated gene coexpression analysis approach reveals a prognostic three-transcription-factor signature for glioma molecular subtypes. PMID:27586240
Spatial and temporal clonal evolution during development of metastatic urothelial carcinoma. PMID:27582092
Novel small molecule binders of human N-glycanase 1, a key player in the endoplasmic reticulum associated degradation pathway. PMID:27567076
TGFβ-induced switch from adipogenic to osteogenic differentiation of human mesenchymal stem cells: identification of drug targets for prevention of fat cell differentiation. PMID:27562730
Proarrhythmic mechanisms of the common anti-diarrheal medication loperamide: revelations from the opioid abuse epidemic. PMID:27530870
Drug combinatorics and side effect estimation on the signed human drug-target network. PMID:27526853
Computerized techniques pave the way for drug-drug interaction prediction and interpretation. PMID:27525223
Identifying enriched drug fragments as possible candidates for metabolic engineering. PMID:27510651
Databases and tools for constructing signal transduction networks in cancer. PMID:27502015
Prediction of compound-target interactions of natural products using large-scale drug and protein information. PMID:27490208
Repurposing FDA-approved drugs for anti-aging therapies. PMID:27484416
Generation of crystal structures using known crystal structures as analogues. PMID:27484374
Gene-Disease Interaction Retrieval from Multiple Sources: A Network Based Method. PMID:27478829
Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds. PMID:27431577
The harmonizome: a collection of processed datasets gathered to serve and mine knowledge about genes and proteins. PMID:27374120
Pathway and network-based strategies to translate genetic discoveries into effective therapies. PMID:27340225
Systems pharmacology to investigate the interaction of berberine and other drugs in treating polycystic ovary syndrome. PMID:27306862
DrugQuest - a text mining workflow for drug association discovery. PMID:27295093
Salicylate, diflunisal and their metabolites inhibit CBP/p300 and exhibit anticancer activity. PMID:27244239
Systems Pharmacology Uncovers the Multiple Mechanisms of Xijiao Dihuang Decoction for the Treatment of Viral Hemorrhagic Fever. PMID:27239215
Lead identification for the K-Ras protein: virtual screening and combinatorial fragment-based approaches. PMID:27217775
An Integrated Data Driven Approach to Drug Repositioning Using Gene-Disease Associations. PMID:27196054
Therapeutic surfactant-stripped frozen micelles. PMID:27193558
Identification of polycystic ovary syndrome potential drug targets based on pathobiological similarity in the protein-protein interaction network. PMID:27191267
Role of Plasmodium vivax Dihydropteroate Synthase Polymorphisms in Sulfa Drug Resistance. PMID:27161627
Model-based contextualization of in vitro toxicity data quantitatively predicts in vivo drug response in patients. PMID:27161439
Inferring gene targets of drugs and chemical compounds from gene expression profiles. PMID:27153589
Actionable pathways: interactive discovery of therapeutic targets using signaling pathway models. PMID:27137885
MBROLE 2.0-functional enrichment of chemical compounds. PMID:27084944
In silico methods for drug repurposing and pharmacology. PMID:27080087
Process Pharmacology: A Pharmacological Data Science Approach to Drug Development and Therapy. PMID:27069773
Efficacy and Toxicity Assessment of Different Antibody Based Antiangiogenic Drugs by Computational Docking Method. PMID:27047544
Non-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach. PMID:27026843
Extracting genetic alteration information for personalized cancer therapy from ClinicalTrials.gov. PMID:27013523
HNdb: an integrated database of gene and protein information on head and neck squamous cell carcinoma. PMID:27013077
SM-TF: A structural database of small molecule-transcription factor complexes. PMID:27010673
A graph-based approach to construct target-focused libraries for virtual screening. PMID:26981157
Prediction of Candidate Drugs for Treating Pancreatic Cancer by Using a Combined Approach. PMID:26910401
Systems Perturbation Analysis of a Large-Scale Signal Transduction Model Reveals Potentially Influential Candidates for Cancer Therapeutics. PMID:26904540
Discovering gene re-ranking efficiency and conserved gene-gene relationships derived from gene co-expression network analysis on breast cancer data. PMID:26892392
ksRepo: a generalized platform for computational drug repositioning. PMID:26860211
Improved prediction of drug-target interactions using regularized least squares integrating with kernel fusion technique. PMID:26851083
Mining integrated semantic networks for drug repositioning opportunities. PMID:26844016
Drug Repurposing Identifies Inhibitors of Oseltamivir-Resistant Influenza Viruses. PMID:26833677
Development of a Self-Assembled Nanoparticle Formulation of Orlistat, Nano-ORL, with Increased Cytotoxicity against Human Tumor Cell Lines. PMID:26824142
Prioritization of anti-malarial hits from nature: chemo-informatic profiling of natural products with in vitro antiplasmodial activities and currently registered anti-malarial drugs. PMID:26823078
Genome-wide association studies in the Japanese population identify seven novel loci for type 2 diabetes. PMID:26818947
Prediction of drugs having opposite effects on disease genes in a directed network. PMID:26818006
Systems-Pharmacology Dissection of Traditional Chinese Medicine Compound Saffron Formula Reveals Multi-scale Treatment Strategy for Cardiovascular Diseases. PMID:26813334
Accelerating Adverse Outcome Pathway Development Using Publicly Available Data Sources. PMID:26809562
Novel Neuroprotective Multicomponent Therapy for Amyotrophic Lateral Sclerosis Designed by Networked Systems. PMID:26807587
Novel insights into human respiratory syncytial virus-host factor interactions through integrated proteomics and transcriptomics analysis. PMID:26760927
The drug target genes show higher evolutionary conservation than non-target genes. PMID:26716901
Integrative bioinformatic analyses of an oncogenomic profile reveal the biology of endometrial cancer and guide drug discovery. PMID:26716509
Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases. PMID:26703541
PROXIMAL: a method for Prediction of Xenobiotic Metabolism. PMID:26695483
Predicting target proteins for drug candidate compounds based on drug-induced gene expression data in a chemical structure-independent manner. PMID:26684652
Mining Chemical Activity Status from High-Throughput Screening Assays. PMID:26658480
ONRLDB--manually curated database of experimentally validated ligands for orphan nuclear receptors: insights into new drug discovery. PMID:26637529
Dealing with the Data Deluge: Handling the Multitude Of Chemical Biology Data Sources. PMID:26609498
Ambiguity of non-systematic chemical identifiers within and between small-molecule databases. PMID:26579214
Predicting drug side effects by multi-label learning and ensemble learning. PMID:26537615
Demonstration of Therapeutic Equivalence of Fluconazole Generic Products in the Neutropenic Mouse Model of Disseminated Candidiasis. PMID:26536105
PDID: database of molecular-level putative protein-drug interactions in the structural human proteome. PMID:26504143
Short- and long-term inhibition of cardiac inward-rectifier potassium channel current by an antiarrhythmic drug bepridil. PMID:26498939
Structure Activity Relationships (SARs) Using a Structurally Diverse Drug Database: Validating Success of Predictor Tools. PMID:26478759
Modeling enzyme-ligand binding in drug discovery. PMID:26457119
Physicochemical characteristics of structurally determined metabolite-protein and drug-protein binding events with respect to binding specificity. PMID:26442281
Identifying problematic drugs based on the characteristics of their targets. PMID:26388775
Geroprotectors.org: a new, structured and curated database of current therapeutic interventions in aging and age-related disease. PMID:26342919
Molecular level understanding of resistance to nalidixic acid in Salmonella enteric serovar typhimurium associates with the S83F sequence type. PMID:26329667
Optimizing drug-target interaction prediction based on random walk on heterogeneous networks. PMID:26300984
Identification of inhibitors that target dual-specificity phosphatase 5 provide new insights into the binding requirements for the two phosphate pockets. PMID:26286528
PoLi: A Virtual Screening Pipeline Based on Template Pocket and Ligand Similarity. PMID:26225536
Learning the Structure of Biomedical Relationships from Unstructured Text. PMID:26219079
Molecular docking and structure-based drug design strategies. PMID:26205061
Virtual Screening and Molecular Dynamics Study of Potential Negative Allosteric Modulators of mGluR1 from Chinese Herbs. PMID:26184151
The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets. PMID:26155308
Drug-Path: a database for drug-induced pathways. PMID:26130661
Systems Pharmacology Dissecting Holistic Medicine for Treatment of Complex Diseases: An Example Using Cardiocerebrovascular Diseases Treated by TCM. PMID:26101539
Publisher’s Note:Abstraction for data integration:Fusing mammalian molecular, cellular and phenotype big datasets for better knowledge extraction. PMID:26101093
A multi-label approach to target prediction taking ligand promiscuity into account. PMID:26064191
Comprehensive prediction of drug-protein interactions and side effects for the human proteome. PMID:26057345
DT-Web: a web-based application for drug-target interaction and drug combination prediction through domain-tuned network-based inference. PMID:26050742
Inferring drug-disease associations based on known protein complexes. PMID:26044949
OncoRep: an n-of-1 reporting tool to support genome-guided treatment for breast cancer patients using RNA-sequencing. PMID:25989980
Extraction of pharmacokinetic evidence of drug-drug interactions from the literature. PMID:25961290
Gene Ontology and KEGG Pathway Enrichment Analysis of a Drug Target-Based Classification System. PMID:25951454
Utilizing the Wikidata system to improve the quality of medical content in Wikipedia in diverse languages: a pilot study. PMID:25944105
In silico search of energy metabolism inhibitors for alternative leishmaniasis treatments. PMID:25918726
Understanding multicellular function and disease with human tissue-specific networks. PMID:25915600
Predicting drug metabolism: experiment and/or computation? PMID:25907346
Comparing a knowledge-driven approach to a supervised machine learning approach in large-scale extraction of drug-side effect relationships from free-text biomedical literature. PMID:25860223
Pharmacoinformatics approach for investigation of alternative potential hepatitis C virus nonstructural protein 5B inhibitors. PMID:25848219
A document processing pipeline for annotating chemical entities in scientific documents. PMID:25810778
The CHEMDNER corpus of chemicals and drugs and its annotation principles. PMID:25810773
Cancer based pharmacogenomics network supported with scientific evidences: from the view of drug repurposing. PMID:25729430
Towards personalized medicine: leveraging patient similarity and drug similarity analytics. PMID:25717413
Personalization of the immunosuppressive treatment in renal transplant recipients: the great challenge in "omics" medicine. PMID:25690039
An In Silico Approach towards the Prediction of Druglikeness Properties of Inhibitors of Plasminogen Activator Inhibitor1. PMID:25580120
Bayesian models trained with HTS data for predicting β-haematin inhibition and in vitro antimalarial activity. PMID:25573118
In silico repositioning-chemogenomics strategy identifies new drugs with potential activity against multiple life stages of Schistosoma mansoni. PMID:25569258
Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process. PMID:25544551
Todralazine protects zebrafish from lethal effects of ionizing radiation: role of hematopoietic cell expansion. PMID:25517940
White adipose tissue reference network: a knowledge resource for exploring health-relevant relations. PMID:25466819
Influenza virus-host interactome screen as a platform for antiviral drug development. PMID:25464832
Combining automatic table classification and relationship extraction in extracting anticancer drug-side effect pairs from full-text articles. PMID:25445920
Comparative metabolism as a key driver of wildlife species sensitivity to human and veterinary pharmaceuticals. PMID:25405970
Text mining in cancer gene and pathway prioritization. PMID:25392685
Extracting Relevant Information from FDA Drug Files to Create a Structurally Diverse Drug Database Using KnowItAll®. PMID:25356090
Continuous production of fenofibrate solid lipid nanoparticles by hot-melt extrusion technology: a systematic study based on a quality by design approach. PMID:25344439
Antihypertensive drugs metabolism: an update to pharmacokinetic profiles and computational approaches. PMID:25341854
An Ensemble Approach for Drug Side Effect Prediction. PMID:25327524
ASCL1 is a lineage oncogene providing therapeutic targets for high-grade neuroendocrine lung cancers. PMID:25267614
Finding candidate drugs for hepatitis C based on chemical-chemical and chemical-protein interactions. PMID:25225900
Integrated analysis identifies interaction patterns between small molecules and pathways. PMID:25114931
The effect of bromine scanning around the phenyl group of 4-phenylquinolone derivatives. PMID:25093361
The human plasma membrane peripherome: visualization and analysis of interactions. PMID:25057483
Pros and cons of the tuberculosis drugome approach--an empirical analysis. PMID:24971632
Experimental validation of FINDSITE(comb) virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders. PMID:24936211
Automatic construction of a large-scale and accurate drug-side-effect association knowledge base from biomedical literature. PMID:24928448
PharmGKB summary: very important pharmacogene information for N-acetyltransferase 2. PMID:24892773
DDI-CPI, a server that predicts drug-drug interactions through implementing the chemical-protein interactome. PMID:24875476
Integrated computational tools for identification of CCR5 antagonists as potential HIV-1 entry inhibitors: homology modeling, virtual screening, molecular dynamics simulations and 3D QSAR analysis. PMID:24762964
Semantic Modeling for SNPs Associated with Ethnic Disparities in HapMap Samples. PMID:24748859
Yeast synthetic biology platform generates novel chemical structures as scaffolds for drug discovery. PMID:24742115
A structure-based model for predicting serum albumin binding. PMID:24691448
molBLOCKS: decomposing small molecule sets and uncovering enriched fragments. PMID:24681908
The characteristic direction: a geometrical approach to identify differentially expressed genes. PMID:24650281
Feature Selection in the Tensor Product Feature Space. PMID:24632658
Mitochondrial biogenesis: regulation by endogenous gases during inflammation and organ stress. PMID:24606800
Immune-related chemotactic factors were found in acute coronary syndromes by bioinformatics. PMID:24599781
Chemoinformatic analysis as a tool for prioritization of trypanocidal marine derived lead compounds. PMID:24599097
Knowledge-based extraction of adverse drug events from biomedical text. PMID:24593054
Identification of levothyroxine antichagasic activity through computer-aided drug repurposing. PMID:24592161
Selecting targets from eukaryotic parasites for structural genomics and drug discovery. PMID:24590708
Chemogenomics knowledgebased polypharmacology analyses of drug abuse related G-protein coupled receptors and their ligands. PMID:24567719
Prediction of cancer drugs by chemical-chemical interactions. PMID:24498372
Multi-algorithm and multi-model based drug target prediction and web server. PMID:24487966
Pathway analysis for drug repositioning based on public database mining. PMID:24460210
Unifying immunology with informatics and multiscale biology. PMID:24448569
Using semantic predications to uncover drug-drug interactions in clinical data. PMID:24448204
An Overview of the Challenges in Designing, Integrating, and Delivering BARD: A Public Chemical-Biology Resource and Query Portal for Multiple Organizations, Locations, and Disciplines. PMID:24441647
Exploring a structural protein-drug interactome for new therapeutics in lung cancer. PMID:24402119
Computational methods in drug discovery. PMID:24381236
Entropic and enthalpic contributions to stereospecific ligand binding from enhanced sampling methods. PMID:24372516
A guide to bioinformatics for immunologists. PMID:24363654
Bioinformatics analysis for the antirheumatic effects of huang-lian-jie-du-tang from a network perspective. PMID:24348693
Determining molecular predictors of adverse drug reactions with causality analysis based on structure learning. PMID:24334612
Combining heterogenous data for prediction of disease related and pharmacogenes. PMID:24297559
Drug Intervention Response Predictions with PARADIGM (DIRPP) identifies drug resistant cancer cell lines and pathway mechanisms of resistance. PMID:24297540
Exploring drug-target interaction networks of illicit drugs. PMID:24268016
PAV ontology: provenance, authoring and versioning. PMID:24267948
DrugBank 4.0: shedding new light on drug metabolism. PMID:24203711
The semantic web in translational medicine: current applications and future directions. PMID:24197933
Characterization of schizophrenia adverse drug interactions through a network approach and drug classification. PMID:24089679
Prediction of effective drug combinations by chemical interaction, protein interaction and target enrichment of KEGG pathways. PMID:24083237
Network analysis identifies an HSP90-central hub susceptible in ovarian cancer. PMID:23900136
Dovetailing biology and chemistry: integrating the Gene Ontology with the ChEBI chemical ontology. PMID:23895341
Building large collections of Chinese and English medical terms from semi-structured and encyclopedia websites. PMID:23874426
Using empirically constructed lexical resources for named entity recognition. PMID:23847424
eFindSite: improved prediction of ligand binding sites in protein models using meta-threading, machine learning and auxiliary ligands. PMID:23838840
PharmGKB: the Pharmacogenomics Knowledge Base. PMID:23824865
Network2Canvas: network visualization on a canvas with enrichment analysis. PMID:23749960
Characterizing protein domain associations by Small-molecule ligand binding. PMID:23745168
HIM-herbal ingredients in-vivo metabolism database. PMID:23721660
Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction. PMID:23704901
New Perspectives on How to Discover Drugs from Herbal Medicines: CAM's Outstanding Contribution to Modern Therapeutics. PMID:23634172
The SADI Personal Health Lens: A Web Browser-Based System for Identifying Personally Relevant Drug Interactions. PMID:23612187
Molecular modeling and ligand docking for solute carrier (SLC) transporters. PMID:23578028
The purinosome, a multi-protein complex involved in the de novo biosynthesis of purines in humans. PMID:23575936
Bioanalysis of eukaryotic organelles. PMID:23570618
Identification of novel anthrax toxin countermeasures using in silico methods. PMID:23568471
Leveraging biodiversity knowledge for potential phyto-therapeutic applications. PMID:23518859
Target deconvolution techniques in modern phenotypic profiling. PMID:23337810
Chapter 3: Small molecules and disease. PMID:23300405
Discovery of potent, selective multidrug and toxin extrusion transporter 1 (MATE1, SLC47A1) inhibitors through prescription drug profiling and computational modeling. PMID:23241029
FINDSITE(comb): a threading/structure-based, proteomic-scale virtual ligand screening approach. PMID:23240691
Taking Open Innovation to the Molecular Level - Strengths and Limitations. PMID:23226167
The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013. PMID:23180789
An arrayed RNA interference genome-wide screen identifies candidate genes involved in the MicroRNA 21 biogenesis pathway. PMID:23153064
Cholesterol increases kinetic, energetic, and mechanical stability of the human β2-adrenergic receptor. PMID:23151510
Effects of protein interaction data integration, representation and reliability on the use of network properties for drug target prediction. PMID:23146171
ECMDB: the E. coli Metabolome Database. PMID:23109553
Identifying the preferred RNA motifs and chemotypes that interact by probing millions of combinations. PMID:23047683
Insights into the pathogenesis of axial spondyloarthropathy from network and pathway analysis. PMID:23046677
Multiscale modeling of metabolism and macromolecular synthesis in E. coli and its application to the evolution of codon usage. PMID:23029152
Therapeutic effects of astragaloside IV on myocardial injuries: multi-target identification and network analysis. PMID:23028693
Identification of chemogenomic features from drug-target interaction networks using interpretable classifiers. PMID:22962471
Kinetic modelling of GlmU reactions - prioritization of reaction for therapeutic application. PMID:22952829
High selectivity of the γ-aminobutyric acid transporter 2 (GAT-2, SLC6A13) revealed by structure-based approach. PMID:22932902
Computational drug discovery. PMID:22922346
Prioritizing cancer therapeutic small molecules by integrating multiple OMICS datasets. PMID:22917481
Identifying novel drug indications through automated reasoning. PMID:22911721
DTome: a web-based tool for drug-target interactome construction. PMID:22901092
Toward rational fragment-based lead design without 3D structures. PMID:22889313
ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions. PMID:22876798
Drug-drug relationship based on target information: application to drug target identification. PMID:22784569
Public domain databases for medicinal chemistry. PMID:22731701
Large-scale prediction of adverse drug reactions using chemical, biological, and phenotypic properties of drugs. PMID:22718037
Life beyond kinases: structure-based discovery of sorafenib as nanomolar antagonist of 5-HT receptors. PMID:22694093
Reduced levels of serotonin 2A receptors underlie resistance of Egr3-deficient mice to locomotor suppression by clozapine. PMID:22692564
Pan-pathway based interaction profiling of FDA-approved nucleoside and nucleobase analogs with enzymes of the human nucleotide metabolism. PMID:22662200
Relax with CouchDB--into the non-relational DBMS era of bioinformatics. PMID:22609849
In silico assessment of potential druggable pockets on the surface of α1-antitrypsin conformers. PMID:22590577
FINDSITE(X): a structure-based, small molecule virtual screening approach with application to all identified human GPCRs. PMID:22574683
FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols. PMID:22562231
Drug repositioning for personalized medicine. PMID:22494857
The β2-adrenoceptor agonist formoterol stimulates mitochondrial biogenesis. PMID:22490378
Comprehensive predictions of target proteins based on protein-chemical interaction using virtual screening and experimental verifications. PMID:22480302
Identification of common biological pathways and drug targets across multiple respiratory viruses based on human host gene expression analysis. PMID:22432004
Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening? PMID:22275072
Acetylcholinesterase inhibitors for schizophrenia. PMID:22258978
Semantically enabling pharmacogenomic data for the realization of personalized medicine. PMID:22256869
Serendipity in anticancer drug discovery. PMID:22247822
Softening the Rule of Five--where to draw the line? PMID:22222160
Exploring schizophrenia drug-gene interactions through molecular network and pathway modeling. PMID:22195173
Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps). PMID:22194678
Network systems biology for targeted cancer therapies. PMID:22176777
Gene expression and network-based analysis reveals a novel role for hsa-miR-9 and drug control over the p38 network in glioblastoma multiforme progression. PMID:22122801
From pharmacogenomic knowledge acquisition to clinical applications: the PharmGKB as a clinical pharmacogenomic biomarker resource. PMID:22103613
Homology modeling and docking analyses of M. leprae Mur ligases reveals the common binding residues for structure based drug designing to eradicate leprosy. PMID:22102165
YMDB: the Yeast Metabolome Database. PMID:22064855
Classification of scaffold-hopping approaches. PMID:22056715
The chemical information ontology: provenance and disambiguation for chemical data on the biological semantic web. PMID:21991315
The BioAssay network and its implications to future therapeutic discovery. PMID:21988927
Affinity of estrogens for human progesterone receptor A and B monomers and risk of breast cancer: a comparative molecular modeling study. PMID:21918635
A computational approach to finding novel targets for existing drugs. PMID:21909252
PATRIC: the comprehensive bacterial bioinformatics resource with a focus on human pathogenic species. PMID:21896772
Dominating biological networks. PMID:21887225
Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET. PMID:21885739
HBonanza: a computer algorithm for molecular-dynamics-trajectory hydrogen-bond analysis. PMID:21880522
Scaffold diversity of exemplified medicinal chemistry space. PMID:21877753
Identifying compound-target associations by combining bioactivity profile similarity search and public databases mining. PMID:21834535
Trends in the exploitation of novel drug targets. PMID:21804595
The subcellular distribution of small molecules: a meta-analysis. PMID:21774504
Systematic approaches towards the development of host-directed antiviral therapeutics. PMID:21747723
Aromatase inhibitors and antiepileptic drugs: a computational systems biology analysis. PMID:21693043
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. PMID:21660515
Predicting adverse drug reactions using publicly available PubChem BioAssay data. PMID:21613989
Influencing uptake and localization of aminoglycoside-functionalized peptoids. PMID:21611644
Predicting drug side-effect profiles: a chemical fragment-based approach. PMID:21586169
Linked open drug data for pharmaceutical research and development. PMID:21575203
Characterizing the diversity and biological relevance of the MLPCN assay manifold and screening set. PMID:21568288
Discovering the targets of drugs via computational systems biology. PMID:21566122
Comparative modeling of UDP-N-acetylmuramoyl-glycyl-D-glutamate-2, 6-diaminopimelate ligase from Mycobacterium leprae and analysis of its binding features through molecular docking studies. PMID:21491188
The Structural Biology Knowledgebase: a portal to protein structures, sequences, functions, and methods. PMID:21472436
Data-driven high-throughput prediction of the 3-D structure of small molecules: review and progress. PMID:21417267
Residue preference mapping of ligand fragments in the Protein Data Bank. PMID:21417260
Rapid analysis of pharmacology for infectious diseases. PMID:21401504
GTI: a novel algorithm for identifying outlier gene expression profiles from integrated microarray datasets. PMID:21365010
Analysis of multiple compound-protein interactions reveals novel bioactive molecules. PMID:21364574
Inhibitory effect of flavonoids on mutant H-Rasp protein. PMID:21346872
Analysis of clinically relevant substrates of CYP2B6 enzyme by computational methods. PMID:21301907
Rational methods for the selection of diverse screening compounds. PMID:21261294
Integrative bioinformatics analysis of proteins associated with the cardiorenal syndrome. PMID:21188212
Exploration of the binding of proton pump inhibitors to human P450 2C9 based on docking and molecular dynamics simulation. PMID:21120554
Drug target-gene signatures that predict teratogenicity are enriched for developmentally related genes. PMID:21115113
Analyses of nanoformulated antiretroviral drug charge, size, shape and content for uptake, drug release and antiviral activities in human monocyte-derived macrophages. PMID:21108978
The Mycobacterium tuberculosis drugome and its polypharmacological implications. PMID:21079673
DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. PMID:21059682
Investigating the correlations among the chemical structures, bioactivity profiles and molecular targets of small molecules. PMID:20947527
ChemProt: a disease chemical biology database. PMID:20935044
A systems biology approach to identify effective cocktail drugs. PMID:20840734
Semi-supervised drug-protein interaction prediction from heterogeneous biological spaces. PMID:20840733
Computational systems chemical biology. PMID:20838980
Discovering drug-drug interactions: a text-mining and reasoning approach based on properties of drug metabolism. PMID:20823320
Least-Squares Support Vector Machine Approach to Viral Replication Origin Prediction. PMID:20729987
Evolution of an adenocarcinoma in response to selection by targeted kinase inhibitors. PMID:20696054
Systems pharmacology. PMID:20687178
Drug discovery in a multidimensional world: systems, patterns, and networks. PMID:20677029
A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization. PMID:20537162
Griseofulvin stabilizes microtubule dynamics, activates p53 and inhibits the proliferation of MCF-7 cells synergistically with vinblastine. PMID:20482847
Chem2Bio2RDF: a semantic framework for linking and data mining chemogenomic and systems chemical biology data. PMID:20478034
Systems approaches to polypharmacology and drug discovery. PMID:20443163
Potential drug-like inhibitors of Group 1 influenza neuraminidase identified through computer-aided drug design. PMID:20427241
Systems pharmacology of arrhythmias. PMID:20407125
Resolving anaphoras for the extraction of drug-drug interactions in pharmacological documents. PMID:20406499
Pharmacogenomics and bioinformatics: PharmGKB. PMID:20350130
Designing focused chemical libraries enriched in protein-protein interaction inhibitors using machine-learning methods. PMID:20221258
Potential aggregation prone regions in biotherapeutics: A survey of commercial monoclonal antibodies. PMID:20065649
Physiochemical property space distribution among human metabolites, drugs and toxins. PMID:19958509
Alternative paths in HIV-1 targeted human signal transduction pathways. PMID:19958495
SMPDB: The Small Molecule Pathway Database. PMID:19948758
Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets. PMID:19935678
Update of TTD: Therapeutic Target Database. PMID:19933260
Identification of novel non-hydroxamate anthrax toxin lethal factor inhibitors by topomeric searching, docking and scoring, and in vitro screening. PMID:19928768
BioDrugScreen: a computational drug design resource for ranking molecules docked to the human proteome. PMID:19923229
Characterization of the binding of angiotensin II receptor blockers to human serum albumin using docking and molecular dynamics simulation. PMID:19908072
STITCH 2: an interaction network database for small molecules and proteins. PMID:19897548
An integrative approach to reveal driver gene fusions from paired-end sequencing data in cancer. PMID:19881495
Structure of protein interaction networks and their implications on drug design. PMID:19876376
Normal mode analysis of biomolecular structures: functional mechanisms of membrane proteins. PMID:19785456
Target fishing for chemical compounds using target-ligand activity data and ranking based methods. PMID:19764745
CanGeneBase (CGB)--a database on cancer related genes. PMID:19759863
The protein meta-structure: a novel concept for chemical and molecular biology. PMID:19690801
Human disease-drug network based on genomic expression profiles. PMID:19657382
The Seattle Structural Genomics Center for Infectious Disease (SSGCID). PMID:19594426
Benefits of structural genomics for drug discovery research. PMID:19594422
Genomes2Drugs: identifies target proteins and lead drugs from proteome data. PMID:19593435
Drug discovery using chemical systems biology: repositioning the safe medicine Comtan to treat multi-drug and extensively drug resistant tuberculosis. PMID:19578428
Inferring novel disease indications for known drugs by semantically linking drug action and disease mechanism relationships. PMID:19426461
Database resources in metabolomics: an overview. PMID:19418229
Structure-based discovery of beta2-adrenergic receptor ligands. PMID:19342484
JNets: exploring networks by integrating annotation. PMID:19323810
Effects of ionic strength on passive and iontophoretic transport of cationic permeant across human nail. PMID:19267187
A comparative chemogenomics strategy to predict potential drug targets in the metazoan pathogen, Schistosoma mansoni. PMID:19198654
Toward an in vivo dissolution methodology: a comparison of phosphate and bicarbonate buffers. PMID:19183104
Mechanisms of drug combinations: interaction and network perspectives. PMID:19180105
ScafBank: a public comprehensive Scaffold database to support molecular hopping. PMID:19151741
Assessing drug distribution in tissues expressing P-glycoprotein through physiologically based pharmacokinetic modeling: model structure and parameters determination. PMID:19146691
Dissecting the human plasma proteome and inflammatory response biomarkers. PMID:19105179
HMDB: a knowledgebase for the human metabolome. PMID:18953024
Prediction of vitreal half-life based on drug physicochemical properties: quantitative structure-pharmacokinetic relationships (QSPKR). PMID:18841448
Distinguishing compounds with anticancer activity by ANN using inductive QSAR descriptors. PMID:18841240
PharmGKB: an integrated resource of pharmacogenomic data and knowledge. PMID:18819074
FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects. PMID:18816385
Accurate and interpretable computational modeling of chemical mutagenicity. PMID:18771257
Meta-basic estimates the size of druggable human genome. PMID:18663489
Machine learning based analyses on metabolic networks supports high-throughput knockout screens. PMID:18652654
Detection of IUPAC and IUPAC-like chemical names. PMID:18586724
PolySearch: a web-based text mining system for extracting relationships between human diseases, genes, mutations, drugs and metabolites. PMID:18487273
The annotation of both human and mouse kinomes in UniProtKB/Swiss-Prot: one small step in manual annotation, one giant leap for full comprehension of genomes. PMID:18436524
Evaluation of a generic physiologically based pharmacokinetic model for lineshape analysis. PMID:18336055
A global view of drug-therapy interactions. PMID:18318892
PDTD: a web-accessible protein database for drug target identification. PMID:18282303
Gene characterization index: assessing the depth of gene annotation. PMID:18213364
On the inhibitory affect of some dementia drugs on DNA polymerase Beta activity. PMID:18185993
Quantitative analysis on the characteristics of targets with FDA approved drugs. PMID:18167532
STITCH: interaction networks of chemicals and proteins. PMID:18084021
Quantitative systems-level determinants of human genes targeted by successful drugs. PMID:18083776
In silico elucidation of the molecular mechanism defining the adverse effect of selective estrogen receptor modulators. PMID:18052534
DrugBank: a knowledgebase for drugs, drug actions and drug targets. PMID:18048412
GLIDA: GPCR--ligand database for chemical genomics drug discovery--database and tools update. PMID:17986454
ChemBank: a small-molecule screening and cheminformatics resource database. PMID:17947324
SuperTarget and Matador: resources for exploring drug-target relationships. PMID:17942422
Prediction of potential drug targets based on simple sequence properties. PMID:17883836
Computational models to assign biopharmaceutics drug disposition classification from molecular structure. PMID:17846869
PROCOGNATE: a cognate ligand domain mapping for enzymes. PMID:17720712
An integrative in silico approach for discovering candidates for drug-targetable protein-protein interactions in interactome data. PMID:17705877
PepBank--a database of peptides based on sequence text mining and public peptide data sources. PMID:17678535
DrugMetZ DB: an anthology of human drug metabolizing Chytochrome P450 enzymes. PMID:17597900
In silico pharmacology for drug discovery: applications to targets and beyond. PMID:17549046
Network analysis of FDA approved drugs and their targets. PMID:17516560
Potential drug sequestration during extracorporeal membrane oxygenation: results from an ex vivo experiment. PMID:17404709
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. PMID:17389044
A cheminformatic toolkit for mining biomedical knowledge. PMID:17385012
Development and validation of a physiology-based model for the prediction of oral absorption in monkeys. PMID:17373575
Pathways and genes differentially expressed in the motor cortex of patients with sporadic amyotrophic lateral sclerosis. PMID:17244347
HMDB: the Human Metabolome Database. PMID:17202168
TarFisDock: a web server for identifying drug targets with docking approach. PMID:16844997
The Autoimmune Disease Database: a dynamically compiled literature-derived database. PMID:16803617
DrugBank: a knowledgebase for drugs, drug actions and drug targets PubMed citations: 876.

876 articles citing: DrugBank: a knowledgebase for drugs, drug actions and drug targets

Deoxythymidylate Kinase as a Promising Marker for Predicting Prognosis and Immune Cell Infiltration of Pan-cancer. PMID:35903153
In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2. PMID:35889265
Developing New Treatments for COVID-19 through Dual-Action Antiviral/Anti-Inflammatory Small Molecules and Physiologically Based Pharmacokinetic Modeling. PMID:35887353
In-silico discovery of dual active molecule to restore synaptic wiring against autism spectrum disorder via HDAC2 and H3R inhibition. PMID:35877665
Comprehensive Assessment of Indian Variations in the Druggable Kinome Landscape Highlights Distinct Insights at the Sequence, Structure and Pharmacogenomic Stratum. PMID:35865963
Predicting compound-protein interaction using hierarchical graph convolutional networks. PMID:35862351
Predicting protein network topology clusters from chemical structure using deep learning. PMID:35841114
Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system. PMID:35819579
Network pharmacology and bioinformatics analysis identified essential genes of Jingulian in the treatment of rheumatoid arthritis and COVID-19. PMID:35813340
Exploring the Mechanism of Hawthorn Leaves Against Coronary Heart Disease Using Network Pharmacology and Molecular Docking. PMID:35783840
Human Growth Hormone Fragment 176-191 Peptide Enhances the Toxicity of Doxorubicin-Loaded Chitosan Nanoparticles Against MCF-7 Breast Cancer Cells. PMID:35783198
Bibliometric Analysis of Network Pharmacology in Traditional Chinese Medicine. PMID:35754692
DACPGTN: Drug ATC Code Prediction Method Based on Graph Transformer Network for Drug Discovery. PMID:35721178
Promising Acinetobacter baumannii Vaccine Candidates and Drug Targets in Recent Years. PMID:35720310
Study on the Mechanism of Treating Femoral Head Necrosis with Drynariae Rhizoma Based on Network Pharmacology. PMID:35707043
Multistage antiplasmodial activity of hydroxyethylamine compounds, in vitro and in vivo evaluations. PMID:35686031
Comprehensive Analysis of DNA Methylation and Transcriptome to Identify PD-1-Negative Prognostic Methylated Signature in Endometrial Carcinoma. PMID:35634444
Drug Design by Pharmacophore and Virtual Screening Approach. PMID:35631472
RoFDT: Identification of Drug-Target Interactions from Protein Sequence and Drug Molecular Structure Using Rotation Forest. PMID:35625469
MSPEDTI: Prediction of Drug-Target Interactions via Molecular Structure with Protein Evolutionary Information. PMID:35625468
iUMRG: multi-layered network-guided propagation modeling for the inference of susceptibility genes and potential drugs against uveal melanoma. PMID:35610253
Drug-Drug Interactions Prediction Using Fingerprint Only. PMID:35586666
BioTAGME: A Comprehensive Platform for Biological Knowledge Network Analysis. PMID:35571058
Simple and Expedient Access to Novel Fluorinated Thiazolo- and Oxazolo[3,2-a]pyrimidin-7-one Derivatives and Their Functionalization via Palladium-Catalyzed Reactions. PMID:35566366
Chemical Diversity and Potential Target Network of Woody Peony Flower Essential Oil from Eleven Representative Cultivars (Paeonia × suffruticosa Andr.). PMID:35566179
Deciphering the Underlying Mechanisms of Formula Le-Cao-Shi Against Liver Injuries by Integrating Network Pharmacology, Metabonomics, and Experimental Validation. PMID:35548342
Discovery of VEGFR2 inhibitors by integrating naïve Bayesian classification, molecular docking and drug screening approaches. PMID:35542432
A proteome-wide systems toxicological approach deciphers the interaction network of chemotherapeutic drugs in the cardiovascular milieu. PMID:35541641
Evaluation of tea (Camellia sinensis L.) phytochemicals as multi-disease modulators, a multidimensional in silico strategy with the combinations of network pharmacology, pharmacophore analysis, statistics and molecular docking. PMID:35536529
A novel approach to predicting the synergy of anti-cancer drug combinations using document-based feature extraction. PMID:35513784
Controlling astrocyte-mediated synaptic pruning signals for schizophrenia drug repurposing with deep graph networks. PMID:35507580
Insights Into Drug Repurposing, as Well as Specificity and Compound Properties of Piperidine-Based SARS-CoV-2 PLpro Inhibitors. PMID:35494659
Computer-designed repurposing of chemical wastes into drugs. PMID:35478240
Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study. PMID:35454354
Deep Neural Network-Assisted Drug Recommendation Systems for Identifying Potential Drug-Target Interactions. PMID:35449922
Study on the Potential Molecular Mechanism of Xihuang Pill in the Treatment of Pancreatic Cancer Based on Network Pharmacology and Bioinformatics. PMID:35449823
Abnormal global alternative RNA splicing in COVID-19 patients. PMID:35421082
Bi-submodular Optimization (BSMO) for Detecting Drug-Drug Interactions (DDIs) from On-line Health Forums. PMID:35415422
Omics-based ecosurveillance for the assessment of ecosystem function, health, and resilience. PMID:35403668
Combining biomedical knowledge graphs and text to improve predictions for drug-target interactions and drug-indications. PMID:35402106
Exploration of the Mechanism of the Control of Coccidiosis in Chickens Based on Network Pharmacology and Molecular Docking With the Addition of Modified Gegen Qinlian Decoction. PMID:35372563
ACDB: An Antibiotic Combination DataBase. PMID:35370670
Mass Spectrometric Behavior and Molecular Mechanisms of Fermented Deoxyanthocyanidins to Alleviate Ulcerative Colitis Based on Network Pharmacology. PMID:35356765
A Method of Optimizing Weight Allocation in Data Integration Based on Q-Learning for Drug-Target Interaction Prediction. PMID:35356288
Pharmacogenomic landscape of Indian population using whole genomes. PMID:35338580
Matching Drug Metabolites from Non-Targeted Metabolomics to Self-Reported Medication in the Qatar Biobank Study. PMID:35323692
The proteomic characterization of the peritumor microenvironment in human hepatocellular carcinoma. PMID:35314790
Comprehensive biomarker profiles and chemometric filtering of urinary metabolomics for effective discrimination of prostate carcinoma from benign hyperplasia. PMID:35288652
Structure-Activity Relationship (SAR) Model for Predicting Teratogenic Risk of Antiseizure Medications in Pregnancy by Using Support Vector Machine. PMID:35281912
Applicability of Anticancer Drugs for the Triple-Negative Breast Cancer Based on Homologous Recombination Repair Deficiency. PMID:35281113
A Computational Text Mining-Guided Meta-Analysis Approach to Identify Potential Xerostomia Drug Targets. PMID:35268532
An Integrated Pharmacology-Based Strategy to Investigate the Potential Mechanism of Xiebai San in Treating Pediatric Pneumonia. PMID:35237157
Identification of Dysregulated Expression of G Protein Coupled Receptors in Endocrine Tumors by Bioinformatics Analysis: Potential Drug Targets? PMID:35203352
A deep-learning system bridging molecule structure and biomedical text with comprehension comparable to human professionals. PMID:35165275
Diosgenin From Dioscorea Nipponica Rhizoma Against Graves' Disease-On Network Pharmacology and Experimental Evaluation. PMID:35140607
DDIT: An Online Predictor for Multiple Clinical Phenotypic Drug-Disease Associations. PMID:35126114
In silico prediction and structure-based multitargeted molecular docking analysis of selected bioactive compounds against mucormycosis. PMID:35125861
Elucidation of Potential Targets of San-Miao-San in the Treatment of Osteoarthritis Based on Network Pharmacology and Molecular Docking Analysis. PMID:35087596
Project-based learning course on metabolic network modelling in computational systems biology. PMID:35085230
Methyltransferase as Antibiotics Against Foodborne Pathogens: An In Silico Approach for Exploring Enzyme as Enzymobiotics. PMID:35069699
Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors. PMID:35062685
A novel graph mining approach to predict and evaluate food-drug interactions. PMID:35058561
Not Drug-like, but Like Drugs: Cnidaria Natural Products. PMID:35049897
M2PP: a novel computational model for predicting drug-targeted pathogenic proteins. PMID:34983358
Drug Repurposing: Deferasirox Inhibits the Anti-Apoptotic Activity of Mcl-1. PMID:34949914
The Discovery of New Drug-Target Interactions for Breast Cancer Treatment. PMID:34946556
Thalidomide Exerts Anti-Inflammatory Effects in Cutaneous Lupus by Inhibiting the IRF4/NF-ҡB and AMPK1/mTOR Pathways. PMID:34944673
EmbedDTI: Enhancing the Molecular Representations via Sequence Embedding and Graph Convolutional Network for the Prediction of Drug-Target Interaction. PMID:34944427
In-silico analysis reveals druggable single nucleotide polymorphisms in angiotensin 1 converting enzyme involved in the onset of blood pressure. PMID:34930451
Computational modeling of human-nCoV protein-protein interaction network. PMID:34902553
Navigating Multi-Scale Cancer Systems Biology Towards Model-Driven Clinical Oncology and Its Applications in Personalized Therapeutics. PMID:34900668
Using the Symptom Patient Similarity Network to Explore the Difference between the Chinese and Western Medicine Pathways of Ischemic Stroke and its Comorbidities. PMID:34899950
De novo individualized disease modules reveal the synthetic penetrance of genes and inform personalized treatment regimens. PMID:34876496
A Network-Based Drug Repurposing Method Via Non-Negative Matrix Factorization. PMID:34875000
Comprehensive analysis of miRNA-mRNA regulatory network and potential drugs in chronic chagasic cardiomyopathy across human and mouse. PMID:34844599
NeuRank: learning to rank with neural networks for drug-target interaction prediction. PMID:34836495
A Maximum Flow-Based Approach to Prioritize Drugs for Drug Repurposing of Chronic Diseases. PMID:34832991
A unified drug-target interaction prediction framework based on knowledge graph and recommendation system. PMID:34811351
Mechanistic insights into the renoprotective role of curcumin in cisplatin-induced acute kidney injury: network pharmacology analysis and experimental validation. PMID:34802380
Drug-target interaction prediction using unifying of graph regularized nuclear norm with bilinear factorization. PMID:34789169
Strategies to identify candidate repurposable drugs: COVID-19 treatment as a case example. PMID:34785660
Functional drug-target-disease network analysis of gene-phenotype connectivity for curcumin in hepatocellular carcinoma. PMID:34754622
BrainBase: a curated knowledgebase for brain diseases. PMID:34718720
Knowledge-based approaches to drug discovery for rare diseases. PMID:34718207
Preliminary Study on Citrus Oils Antibacterial Activity Measured by Flow Cytometry: A Step-by-Step Development. PMID:34680799
Text mining-based word representations for biomedical data analysis and protein-protein interaction networks in machine learning tasks. PMID:34653224
A survey on computational methods in discovering protein inhibitors of SARS-CoV-2. PMID:34623382
Targeting cathepsins: A potential link between COVID-19 and associated neurological manifestations. PMID:34604555
Computational Prediction of Chemical Tools for Identification and Validation of Synthetic Lethal Interaction Networks. PMID:34590285
Web-Based Quantitative Structure-Activity Relationship Resources Facilitate Effective Drug Discovery. PMID:34554348
DTi2Vec: Drug-target interaction prediction using network embedding and ensemble learning. PMID:34551818
A deep-learning framework for multi-level peptide-protein interaction prediction. PMID:34526500
Candidate antiviral drugs for COVID-19 and their environmental implications: a comprehensive analysis. PMID:34510341
Prediction of Drug-Target Interactions by Combining Dual-Tree Complex Wavelet Transform with Ensemble Learning Method. PMID:34500792
DTI-HeNE: a novel method for drug-target interaction prediction based on heterogeneous network embedding. PMID:34479477
Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach. PMID:34468898
Combined homologous recombination repair deficiency and immune activation analysis for predicting intensified responses of anthracycline, cyclophosphamide and taxane chemotherapy in triple-negative breast cancer. PMID:34465315
Drug repurposing for COVID-19 using computational screening: Is Fostamatinib/R406 a potential candidate? PMID:34455072
SAG-DTA: Prediction of Drug-Target Affinity Using Self-Attention Graph Network. PMID:34445696
Utilizing a Biology-Driven Approach to Map the Exposome in Health and Disease: An Essential Investment to Drive the Next Generation of Environmental Discovery. PMID:34435882
Data Mining and Systems Pharmacology to Elucidate Effectiveness and Mechanisms of Chinese Medicine in Treating Primary Liver Cancer. PMID:34432201
Multimorbidity prediction using link prediction. PMID:34385524
Comparative transcriptome analyses reveal genes associated with SARS-CoV-2 infection of human lung epithelial cells. PMID:34376762
DTI-Voodoo: machine learning over interaction networks and ontology-based background knowledge predicts drug-target interactions. PMID:34320178
Network-based repurposing identifies anti-alarmins as drug candidates to control severe lung inflammation in COVID-19. PMID:34293006
Mycobacterium tuberculosis Cell Wall Permeability Model Generation Using Chemoinformatics and Machine Learning Approaches. PMID:34278133
PPI-MASS: An Interactive Web Server to Identify Protein-Protein Interactions From Mass Spectrometry-Based Proteomics Data. PMID:34277709
Network Pharmacological Analysis and Experimental Validation of the Mechanisms of Action of Si-Ni-San Against Liver Fibrosis. PMID:34276360
An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19. PMID:34258282
Application of Machine Learning for Drug-Target Interaction Prediction. PMID:34234813
Differential expression analysis in ovarian cancer: A functional genomics and systems biology approach. PMID:34220265
NFnetFu: A novel workflow for microbiome data fusion. PMID:34216888
A critical overview of computational approaches employed for COVID-19 drug discovery. PMID:34212944
Meropenem Pharmacokinetics and Target Attainment in Critically Ill Patients Are Not Affected by Extracorporeal Membrane Oxygenation: A Matched Cohort Analysis. PMID:34208553
Predicting Drug-Target Interactions Based on the Ensemble Models of Multiple Feature Pairs. PMID:34202954
Information Extraction From FDA Drug Labeling to Enhance Product-Specific Guidance Assessment Using Natural Language Processing. PMID:34179681
Study of the Active Components and Molecular Mechanism of Tripterygium wilfordii in the Treatment of Diabetic Nephropathy. PMID:34164430
Integrated network analysis identifying potential novel drug candidates and targets for Parkinson's disease. PMID:34162989
ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities. PMID:34153183
The application of artificial intelligence and data integration in COVID-19 studies: a scoping review. PMID:34151987
Pharmacogenomic landscape of COVID-19 therapies from Indian population genomes. PMID:34142560
Interactions between cardiology and oncology drugs in precision cardio-oncology. PMID:34076246
In silico drug repositioning using deep learning and comprehensive similarity measures. PMID:34074242
Attacking COVID-19 Progression Using Multi-Drug Therapy for Synergetic Target Engagement. PMID:34071060
Label-Free Comparative Proteomics of Differentially Expressed Mycobacterium tuberculosis Protein in Rifampicin-Related Drug-Resistant Strains. PMID:34063426
Discovery of Novel CCR5 Ligands as Anticolorectal Cancer Agents by Sequential Virtual Screening. PMID:34056245
Systems Pharmacology and In Silico Docking Analysis Uncover Association of CA2, PPARG, RXRA, and VDR with the Mechanisms Underlying the Shi Zhen Tea Formula Effect on Eczema. PMID:34055023
A multiple network-based bioinformatics pipeline for the study of molecular mechanisms in oncological diseases for personalized medicine. PMID:34050359
Structure-based drug repurposing against COVID-19 and emerging infectious diseases: methods, resources and discoveries. PMID:33993214
An Ensemble Learning-Based Method for Inferring Drug-Target Interactions Combining Protein Sequences and Drug Fingerprints. PMID:33987446
Repurposing potential of posaconazole and grazoprevir as inhibitors of SARS-CoV-2 helicase. PMID:33986405
CBP-JMF: An Improved Joint Matrix Tri-Factorization Method for Characterizing Complex Biological Processes of Diseases. PMID:33968140
Atomistic De-novo Inhibitor Generation-Guided Drug Repurposing for SARS-CoV-2 Spike Protein with Free-Energy Validation by Well-Tempered Metadynamics. PMID:33949124
Computational Identification of Potential Anti-Inflammatory Natural Compounds Targeting the p38 Mitogen-Activated Protein Kinase (MAPK): Implications for COVID-19-Induced Cytokine Storm. PMID:33946644
Deep learning integration of molecular and interactome data for protein-compound interaction prediction. PMID:33933121
The Underlying Molecular Mechanisms Involved in Traditional Chinese Medicine Smilax china L. for the Treatment of Pelvic Inflammatory Disease. PMID:33927774
Clinical Identification of Dysregulated Circulating microRNAs and Their Implication in Drug Response in Triple Negative Breast Cancer (TNBC) by Target Gene Network and Meta-Analysis. PMID:33918859
Malignant Pleural Mesothelioma Interactome with 364 Novel Protein-Protein Interactions. PMID:33916178
In silico structure-based discovery of a SARS-CoV-2 main protease inhibitor. PMID:33907519
Application of systems biology-based in silico tools to optimize treatment strategy identification in Still's disease. PMID:33892792
Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19. PMID:33864532
Drug-Target Interaction Prediction via Dual Laplacian Graph Regularized Logistic Matrix Factorization. PMID:33855072
Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein. PMID:33847241
Artificial intelligence to deep learning: machine intelligence approach for drug discovery. PMID:33844136
A review on compound-protein interaction prediction methods: Data, format, representation and model. PMID:33841755
Towards FAIR protocols and workflows: the OpenPREDICT use case. PMID:33816932
The Main Alkaloids in Uncaria rhynchophylla and Their Anti-Alzheimer's Disease Mechanism Determined by a Network Pharmacology Approach. PMID:33807157
A small molecule compound berberine as an orally active therapeutic candidate against COVID-19 and SARS: A computational and mechanistic study. PMID:33749932
Deciphering the Pharmacological Mechanisms of Guizhi-Fuling Capsule on Primary Dysmenorrhea Through Network Pharmacology. PMID:33746752
Data Analytics Applications for Streaming Data From Social Media: What to Predict? PMID:33693318
Cellular Fitness Phenotypes of Cancer Target Genes from Oncobiology to Cancer Therapeutics. PMID:33670680
Screening of drug databank against WT and mutant main protease of SARS-CoV-2: Towards finding potential compound for repurposing against COVID-19. PMID:33649700
Chromatin Looping Links Target Genes with Genetic Risk Loci for Dermatological Traits. PMID:33607115
Discovering pathways in benign prostate hyperplasia: A functional genomics pilot study. PMID:33603850
Short-term exposure to intermittent hypoxia leads to changes in gene expression seen in chronic pulmonary disease. PMID:33599610
BOW-GBDT: A GBDT Classifier Combining With Artificial Neural Network for Identifying GPCR-Drug Interaction Based on Wordbook Learning From Sequences. PMID:33598456
Mapping drug-target interactions and synergy in multi-molecular therapeutics for pressure-overload cardiac hypertrophy. PMID:33589646
SSnet: A Deep Learning Approach for Protein-Ligand Interaction Prediction. PMID:33573266
Drug repurposing for COVID-19 via knowledge graph completion. PMID:33571675
Repurposing potential of Ayurvedic medicinal plants derived active principles against SARS-CoV-2 associated target proteins revealed by molecular docking, molecular dynamics and MM-PBSA studies. PMID:33561649
The Lymph Node Reservoir: Physiology, HIV Infection, and Antiretroviral Therapy. PMID:33529355
Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics. PMID:33521440
In-silico network-based analysis of drugs used against COVID-19: Human well-being study. PMID:33519272
Deciphering the Key Pharmacological Pathways and Targets of Yisui Qinghuang Powder That Acts on Myelodysplastic Syndromes Using a Network Pharmacology-Based Strategy. PMID:33488754
An efficient computational method for predicting drug-target interactions using weighted extreme learning machine and speed up robot features. PMID:33472664
DTiGEMS+: drug-target interaction prediction using graph embedding, graph mining, and similarity-based techniques. PMID:33431036
A computational approach to predict multi-pathway drug-drug interactions: A case study of irinotecan, a colon cancer medication. PMID:33424244
A Multi-Pronged Computational Pipeline for Prioritizing Drug Target Strategies for Latent Tuberculosis. PMID:33381491
Traditional Human Populations and Nonhuman Primates Show Parallel Gut Microbiome Adaptations to Analogous Ecological Conditions. PMID:33361321
Developing a machine learning model to identify protein-protein interaction hotspots to facilitate drug discovery. PMID:33354416
Evaluating Behavioral and Linguistic Changes During Drug Treatment for Depression Using Tweets in Spanish: Pairwise Comparison Study. PMID:33337338
Understanding the biological role of PqqB in Pseudomonas stutzeri using molecular dynamics simulation approach. PMID:33287678
Assessment of Reye's syndrome profile with data from the US Food and Drug Administration Adverse Event Reporting System and the Japanese Adverse Drug Event Report databases using the disproportionality analysis. PMID:33282307
Synthesis, Molecular Docking and Preliminary Antileukemic Activity of 4-Methoxybenzyl Derivatives Bearing Imidazo[2,1-b][1,3,4]thiadiazole. PMID:33274824
Virtual screening and drug repurposing experiments to identify potential novel selective MAO-B inhibitors for Parkinson's disease treatment. PMID:33237524
Anti-inflammatory activity of Radix Angelicae biseratae in the treatment of osteoarthritis determined by systematic pharmacology and in vitro experiments. PMID:33235614
Uncovering the pharmacological mechanism of the effects of the Banxia-Xiakucao Chinese Herb Pair on sleep disorder by a systems pharmacology approach. PMID:33235305
Network pharmacology evaluation of the active ingredients and potential targets of XiaoLuoWan for application to uterine fibroids. PMID:33196098
Repurposing therapeutics for COVID-19: Rapid prediction of commercially available drugs through machine learning and docking. PMID:33180803
H-RACS: a handy tool to rank anti-cancer synergistic drugs. PMID:33173014
Searching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach. PMID:33154404
The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology. PMID:33140634
Unravelling high-affinity binding compounds towards transmembrane protease serine 2 enzyme in treating SARS-CoV-2 infection using molecular modelling and docking studies. PMID:33130280
In silico identification of drug candidates against COVID-19. PMID:33102688
Knockdown of CYP19A1 in Buffalo Follicular Granulosa Cells Results in Increased Progesterone Secretion and Promotes Cell Proliferation. PMID:33102564
MolTrans: Molecular Interaction Transformer for drug-target interaction prediction. PMID:33070179
Impact of Food and Drink Administration Vehicles on Paediatric Formulation Performance Part 2: Dissolution of Montelukast Sodium and Mesalazine Formulations. PMID:33063245
Computational Approaches in Preclinical Studies on Drug Discovery and Development. PMID:33062633
Anticancer drug synergy prediction in understudied tissues using transfer learning. PMID:33040150
High-throughput small molecule screening reveals Nrf2-dependent and -independent pathways of cellular stress resistance. PMID:33008901
Dietary Intake, Mediterranean Diet Adherence and Caloric Intake in Huntington's Disease: A Review. PMID:32992896
Sequestration of Voriconazole and Vancomycin Into Contemporary Extracorporeal Membrane Oxygenation Circuits: An in vitro Study. PMID:32974242
Uncovering New Drug Properties in Target-Based Drug-Drug Similarity Networks. PMID:32947845
Structural Insights into the Binding Modes of Viral RNA-Dependent RNA Polymerases Using a Function-Site Interaction Fingerprint Method for RNA Virus Drug Discovery. PMID:32946692
Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach. PMID:32920239
The Active Compounds and Therapeutic Mechanisms of Pentaherbs Formula for Oral and Topical Treatment of Atopic Dermatitis Based on Network Pharmacology. PMID:32916837
Network Pharmacology-Based Approach to Revealing Biological Mechanisms of Qingkailing Injection against IschemicStroke: Focusing on Blood-Brain Barrier. PMID:32908557
Integrative genomics analysis of various omics data and networks identify risk genes and variants vulnerable to childhood-onset asthma. PMID:32867763
Structure-based virtual screening of phytochemicals and repurposing of FDA approved antiviral drugs unravels lead molecules as potential inhibitors of coronavirus 3C-like protease enzyme. PMID:32837113
Integrative genomics analysis identifies five promising genes implicated in insomnia risk based on multiple omics datasets. PMID:32830860
Mucosal Inflammatory and Wound Healing Gene Programs Reveal Targets for Stricturing Behavior in Pediatric Crohn's Disease. PMID:32770196
Network-based modeling of drug effects on disease module in systemic sclerosis. PMID:32770109
A machine learning and network framework to discover new indications for small molecules. PMID:32764756
A Network Pharmacology Approach to Investigate the Active Compounds and Mechanisms of Musk for Ischemic Stroke. PMID:32714405
Drug-target interactions prediction using marginalized denoising model on heterogeneous networks. PMID:32703151
Interactome of SARS-CoV-2 / nCoV19 modulated host proteins with computationally predicted PPIs. PMID:32702714
Mechanisms of Spica Prunellae against thyroid-associated Ophthalmopathy based on network pharmacology and molecular docking. PMID:32689994
Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease. PMID:32687345
Synthetic repurposing of drugs against hypertension: a datamining method based on association rules and a novel discrete algorithm. PMID:32677879
Oxytetracycline Pharmacokinetics After Intramuscular Administration in Cows with Clinical Metritis Associated with Trueperella Pyogenes Infection. PMID:32659893
Combining phenome-driven drug-target interaction prediction with patients' electronic health records-based clinical corroboration toward drug discovery. PMID:32657406
Investigation on the Mechanism of Qubi Formula in Treating Psoriasis Based on Network Pharmacology. PMID:32655662
Constructing knowledge graphs and their biomedical applications. PMID:32637040
Key driver genes as potential therapeutic targets in renal allograft rejection. PMID:32634125
Preliminary Virtual Screening Studies to Identify GRP78 Inhibitors Which May Interfere with SARS-CoV-2 Infection. PMID:32630514
Integration of transcriptomic profile of SARS-CoV-2 infected normal human bronchial epithelial cells with metabolic and protein-protein interaction networks. PMID:32595353
The Performance of Gene Expression Signature-Guided Drug-Disease Association in Different Categories of Drugs and Diseases. PMID:32560162
Computational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral compounds in drug trials. PMID:32543978
Dual Transcriptomic and Molecular Machine Learning Predicts all Major Clinical Forms of Drug Cardiotoxicity. PMID:32508633
Tamoxifen induces fatty liver disease in breast cancer through the MAPK8/FoxO pathway. PMID:32508033
Repurposed Analog of GLP-1 Ameliorates Hyperglycemia in Type 1 Diabetic Mice Through Pancreatic Cell Reprogramming. PMID:32477262
Potential RNA-dependent RNA polymerase inhibitors as prospective therapeutics against SARS-CoV-2. PMID:32469301
ASAP 2020 update: an open, scalable and interactive web-based portal for (single-cell) omics analyses. PMID:32449934
Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapy. PMID:32441299
ToxicoDB: an integrated database to mine and visualize large-scale toxicogenomic datasets. PMID:32421831
Drug repositioning or target repositioning: A structural perspective of drug-target-indication relationship for available repurposed drugs. PMID:32419905
FDA-Approved Drugs Efavirenz, Tipranavir, and Dasabuvir Inhibit Replication of Multiple Flaviviruses in Vero Cells. PMID:32326119
Identifying GPCR-drug interaction based on wordbook learning from sequences. PMID:32312232
Peptide-like and small-molecule inhibitors against Covid-19. PMID:32306822
Investigation of cardiovascular protective effect of Shenmai injection by network pharmacology and pharmacological evaluation. PMID:32293408
Cell death and survival due to cytotoxic exposure modelled as a two-state Ising system. PMID:32257323
Study on the Antibreast Cancer Mechanism and Bioactive Components of Si-Wu-Tang by Cell Type-Specific Molecular Network. PMID:32256636
How We Think about Targeting RNA with Small Molecules. PMID:32212706
Repositioning of Hypoglycemic Drug Linagliptin for Cancer Treatment. PMID:32194417
Neural networks for protein structure and function prediction and dynamic analysis. PMID:32166610
Long-range replica exchange molecular dynamics guided drug repurposing against tyrosine kinase PtkA of Mycobacterium tuberculosis. PMID:32157138
FRnet-DTI: Deep convolutional neural network for drug-target interaction prediction. PMID:32154410
Applications of Network Pharmacology in Traditional Chinese Medicine Research. PMID:32148533
Network Pharmacology Study on the Pharmacological Mechanism of Cinobufotalin Injection against Lung Cancer. PMID:32148531
A Network-Based Approach to Explore the Mechanisms of Uncaria Alkaloids in Treating Hypertension and Alleviating Alzheimer's Disease. PMID:32143538
Repositioned Drugs for Inflammatory Diseases such as Sepsis, Asthma, and Atopic Dermatitis. PMID:32133828
Exploration of the Molecular Mechanism of FUZI (Aconiti Lateralis Radix Praeparata) in Allergic Rhinitis Treatment Based on Network Pharmacology. PMID:32114589
Lack of Association of Generic Brittle Status with Genetics and Physiologic Measures in Patients with Epilepsy. PMID:32103380
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity. PMID:32074470
Towards a Treatment for Gulf War Illness: A Consensus Docking Approach. PMID:32074351
A Novel Approach for Drug-Target Interactions Prediction Based on Multimodal Deep Autoencoder. PMID:32047432
In Silico Strategies in Tuberculosis Drug Discovery. PMID:32033144
Network-Based Metabolism-Centered Screening of Potential Drug Targets in Klebsiella pneumoniae at Genome Scale. PMID:31993376
Machine learning approaches and databases for prediction of drug-target interaction: a survey paper. PMID:31950972
Drug-target interaction prediction using Multi Graph Regularized Nuclear Norm Minimization. PMID:31945078
Predicting drug-target interactions from drug structure and protein sequence using novel convolutional neural networks. PMID:31874614
Zein nanoparticles as nontoxic delivery system for maytansine in the treatment of non-small cell lung cancer. PMID:31870183
Biological representation of chemicals using latent target interaction profile. PMID:31861982
The Antimalarial Chloroquine Reduces the Burden of Persistent Atrial Fibrillation. PMID:31827438
Ifenprodil and Flavopiridol Identified by Genomewide RNA Interference Screening as Effective Drugs To Ameliorate Murine Acute Lung Injury after Influenza A H5N1 Virus Infection. PMID:31822599
The oncogenic potential of small nuclear ribonucleoprotein polypeptide G: a comprehensive and perspective view. PMID:31814883
Modulating FOXO3 transcriptional activity by small, DBD-binding molecules. PMID:31789593
Pharmacogenetics of amfepramone in healthy Mexican subjects reveals potential markers for tailoring pharmacotherapy of obesity: results of a randomised trial. PMID:31780765
Systematically Prioritizing Candidates in Genome-Based Drug Repurposing. PMID:31769998
A Bayesian machine learning approach for drug target identification using diverse data types. PMID:31745082
Current progress and future perspectives of polypharmacology : From the view of non-small cell lung cancer. PMID:31698087
RareLSD: a manually curated database of lysosomal enzymes associated with rare diseases. PMID:31688938
Evaluation of the target genes of arsenic trioxide in pancreatic cancer by bioinformatics analysis. PMID:31612027
Network-based method for drug target discovery at the isoform level. PMID:31554914
Drug Disposition and Pharmacotherapy in Neonatal ECMO: From Fragmented Data to Integrated Knowledge. PMID:31552205
Predicting Drug-Disease Associations via Using Gaussian Interaction Profile and Kernel-Based Autoencoder. PMID:31534955
Global Text Mining and Development of Pharmacogenomic Knowledge Resource for Precision Medicine. PMID:31447668
Drug-Target Interaction Prediction Based on Drug Fingerprint Information and Protein Sequence. PMID:31430892
DeepBindRG: a deep learning based method for estimating effective protein-ligand affinity. PMID:31380152
Identification of Prognostic Biomarkers and Drugs Targeting Them in Colon Adenocarcinoma: A Bioinformatic Analysis. PMID:31370719
A Systems Pharmacology-Based Study of the Molecular Mechanisms of San Cao Decoction for Treating Hypertension. PMID:31354853
City-wide electronic health records reveal gender and age biases in administration of known drug-drug interactions. PMID:31341958
FindTargetsWEB: A User-Friendly Tool for Identification of Potential Therapeutic Targets in Metabolic Networks of Bacteria. PMID:31333719
In silico comparative molecular docking analysis and analysis of the anti-inflammatory mechanisms of action of tanshinone from Salvia miltiorrhiza. PMID:31316608
In Vivo Metabolism of Ibuprofen in Growing Conventional Pigs: A Pharmacokinetic Approach. PMID:31316382
A systematic approach to orient the human protein-protein interaction network. PMID:31289271
In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR. PMID:31244651
Identify the Key Active Ingredients and Pharmacological Mechanisms of Compound XiongShao Capsule in Treating Diabetic Peripheral Neuropathy by Network Pharmacology Approach. PMID:31210774
Bioinformatics analysis of the regulatory lncRNA‑miRNA‑mRNA network and drug prediction in patients with hypertrophic cardiomyopathy. PMID:31180540
Tenofovir-associated kidney disease in Africans: a systematic review. PMID:31171021
Control of multilayer biological networks and applied to target identification of complex diseases. PMID:31138124
Auto-Generated Physiological Chain Data for an Ontological Framework for Pharmacology and Mechanism of Action to Determine Suspected Drugs in Cases of Dysuria. PMID:31119651
Predicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees. PMID:31118426
An Ensemble Strategy to Predict Prognosis in Ovarian Cancer Based on Gene Modules. PMID:31068972
Combination of Repurposed Drug Diosmin with Amoxicillin-Clavulanic acid Causes Synergistic Inhibition of Mycobacterial Growth. PMID:31043655
A benchmark-driven approach to reconstruct metabolic networks for studying cancer metabolism. PMID:31009458
PGxO and PGxLOD: a reconciliation of pharmacogenomic knowledge of various provenances, enabling further comparison. PMID:30999867
Epigenetic Modulators as Potential Multi-targeted Drugs Against Hedgehog Pathway for Treatment of Cancer. PMID:30993446
Phenotypes associated with genes encoding drug targets are predictive of clinical trial side effects. PMID:30952858
Meta-path Based Prioritization of Functional Drug Actions with Multi-Level Biological Networks. PMID:30940832
Deciphering the Pharmacological Mechanism of the Herb Radix Ophiopogonis in the Treatment of Nasopharyngeal Carcinoma by Integrating iTRAQ-Coupled 2-D LC-MS/MS Analysis and Network Investigation. PMID:30936832
Personal genome testing on physicians improves attitudes on pharmacogenomic approaches. PMID:30921347
Identification of gene-phenotype connectivity associated with flavanone naringenin by functional network analysis. PMID:30918758
Network Pharmacology Analysis of Damnacanthus indicus C.F.Gaertn in Gene-Phenotype. PMID:30906409
Identification of Cancer Hallmarks Based on the Gene Co-expression Networks of Seven Cancers. PMID:30838028
A Comparative Study of Cluster Detection Algorithms in Protein-Protein Interaction for Drug Target Discovery and Drug Repurposing. PMID:30837876
Drug repurposing for antimicrobial discovery. PMID:30833727
NRLMFβ: Beta-distribution-rescored neighborhood regularized logistic matrix factorization for improving the performance of drug-target interaction prediction. PMID:30793050
Identifying cancer prognostic modules by module network analysis. PMID:30777030
A Massively Parallel Selection of Small Molecule-RNA Motif Binding Partners Informs Design of an Antiviral from Sequence. PMID:30719503
DeepDrug3D: Classification of ligand-binding pockets in proteins with a convolutional neural network. PMID:30716081
ReDO_DB: the repurposing drugs in oncology database. PMID:30679953
Neuropathological correlates and genetic architecture of microglial activation in elderly human brain. PMID:30679421
AutophagySMDB: a curated database of small molecules that modulate protein targets regulating autophagy. PMID:30669929
Drug-Target Interaction Prediction via Dual Laplacian Graph Regularized Matrix Completion. PMID:30627536
A Novel Systems Pharmacology Method to Investigate Molecular Mechanisms of Scutellaria barbata D. Don for Non-small Cell Lung Cancer. PMID:30618763
Identification of potential drug targets and inhibitor of the pathogenic bacteria Shigella flexneri 2a through the subtractive genomic approach. PMID:30607324
Sulfonamide derivatives as Mycobacterium tuberculosis inhibitors: in silico approach. PMID:30607317
A retrosynthetic analysis algorithm implementation. PMID:30604073
Computational drug repositioning using meta-path-based semantic network analysis. PMID:30598084
In silico repositioning of approved drugs against Schistosoma mansoni energy metabolism targets. PMID:30596650
Workflow for defining reference chemicals for assessing performance of in vitro assays. PMID:30570668
Protective Effect of Salidroside Against Diabetic Kidney Disease Through Inhibiting BIM-Mediated Apoptosis of Proximal Renal Tubular Cells in Rats. PMID:30564128
Development and Testing of Druglike Screening Libraries. PMID:30563329
miR-9 Upregulation Integrates Post-ischemic Neuronal Survival and Regeneration In Vitro. PMID:30539420
Gene landscape and correlation between B-cell infiltration and programmed death ligand 1 expression in lung adenocarcinoma patients from The Cancer Genome Atlas data set. PMID:30521597
Toward Learned Chemical Perception of Force Field Typing Rules. PMID:30512951
Using a Consensus Docking Approach to Predict Adverse Drug Reactions in Combination Drug Therapies for Gulf War Illness. PMID:30373189
Escaping Atom Types in Force Fields Using Direct Chemical Perception. PMID:30351006
Rationalizing Secondary Pharmacology Screening Using Human Genetic and Pharmacological Evidence. PMID:30346593
Re-thinking Alzheimer's disease therapeutic targets using gene-based tests. PMID:30314892
A new chemoinformatics approach with improved strategies for effective predictions of potential drugs. PMID:30311095
Humanization of Antibodies using a Statistical Inference Approach. PMID:30287940
Identification of Missing Carbon Fixation Enzymes as Potential Drug Targets in Mycobacterium Tuberculosis. PMID:30218604
In silico fragment-mapping method: a new tool for fragment-based/structure-based drug discovery. PMID:30196523
Prediction of Novel Drugs and Diseases for Hepatocellular Carcinoma Based on Multi-Source Simulated Annealing Based Random Walk. PMID:30173379
Identification of Novel Target for Osteosarcoma by Network Analysis. PMID:30144309
Multifunctional Proteins: Involvement in Human Diseases and Targets of Current Drugs. PMID:30123928
Deciphering Key Pharmacological Pathways of Qingdai Acting on Chronic Myeloid Leukemia Using a Network Pharmacology-Based Strategy. PMID:30108199
Annotation and detection of drug effects in text for pharmacovigilance. PMID:30105604
In silico identification of protein targets for chemical neurotoxins using ToxCast in vitro data and read-across within the QSAR toolbox. PMID:30090592
Diclofenac Identified as a Kynurenine 3-Monooxygenase Binder and Inhibitor by Molecular Similarity Techniques. PMID:30023839
ANTENNA, a Multi-Rank, Multi-Layered Recommender System for Inferring Reliable Drug-Gene-Disease Associations: Repurposing Diazoxide as a Targeted Anti-Cancer Therapy. PMID:29993812
Computational Design of Antiangiogenic Peptibody by Fusing Human IgG1 Fc Fragment and HRH Peptide: Structural Modeling, Energetic Analysis, and Dynamics Simulation of Its Binding Potency to VEGF Receptor. PMID:29989101
Systems-Based Interactome Analysis for Hematopoiesis Effect of Angelicae sinensis Radix: Regulated Network of Cell Proliferation towards Hemopoiesis. PMID:29943236
Exploring Landscape of Drug-Target-Pathway-Side Effect Associations. PMID:29888057
Network-based machine learning and graph theory algorithms for precision oncology. PMID:29872707
Systematic Identification of Druggable Epithelial-Stromal Crosstalk Signaling Networks in Ovarian Cancer. PMID:29860390
Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure-Activity Relationship Models. PMID:29809005
Network-Based Disease Module Discovery by a Novel Seed Connector Algorithm with Pathobiological Implications. PMID:29791871
RepTB: a gene ontology based drug repurposing approach for tuberculosis. PMID:29785561
Core signaling pathways in ovarian cancer stem cell revealed by integrative analysis of multi-marker genomics data. PMID:29723215
New perspectives: systems medicine in cardiovascular disease. PMID:29699591
DR2DI: a powerful computational tool for predicting novel drug-disease associations. PMID:29687309
A Novel Method for Drug Screen to Regulate G Protein-Coupled Receptors in the Metabolic Network of Alzheimer's Disease. PMID:29675426
The role of the Human Metabolome Database in inborn errors of metabolism. PMID:29663269
Realizing drug repositioning by adapting a recommendation system to handle the process. PMID:29649971
A two-tiered unsupervised clustering approach for drug repositioning through heterogeneous data integration. PMID:29642848
Exploration of the Anti-Inflammatory Drug Space Through Network Pharmacology: Applications for Drug Repurposing. PMID:29545755
Comparative assessment of strategies to identify similar ligand-binding pockets in proteins. PMID:29523085
TBC2target: A Resource of Predicted Target Genes of Tea Bioactive Compounds. PMID:29520288
Exploring the Viral Channel KcvPBCV-1 Function via Computation. PMID:29476260
Guanosine monophosphate reductase 1 is a potential therapeutic target for Alzheimer's disease. PMID:29426890
Open-source chemogenomic data-driven algorithms for predicting drug-target interactions. PMID:29420684
Decoys Selection in Benchmarking Datasets: Overview and Perspectives. PMID:29416509
Integrated Modules Analysis to Explore the Molecular Mechanisms of Phlegm-Stasis Cementation Syndrome with Ischemic Heart Disease. PMID:29403392
Prediction of Effective Drug Combinations by an Improved Naïve Bayesian Algorithm. PMID:29401735
Disconnect Between Genes Associated With Ischemic Heart Disease and Targets of Ischemic Heart Disease Treatments. PMID:29396305
G Protein-Coupled Receptors as Targets for Approved Drugs: How Many Targets and How Many Drugs? PMID:29298813
A unified frame of predicting side effects of drugs by using linear neighborhood similarity. PMID:29297371
iDTI-ESBoost: Identification of Drug Target Interaction Using Evolutionary and Structural Features with Boosting. PMID:29255285
A systems medicine approach reveals disordered immune system and lipid metabolism in multiple sclerosis patients. PMID:29194580
HIDEEP: a systems approach to predict hormone impacts on drug efficacy based on effect paths. PMID:29192270
Drug-Target Interaction Prediction through Label Propagation with Linear Neighborhood Information. PMID:29186828
DDR: efficient computational method to predict drug-target interactions using graph mining and machine learning approaches. PMID:29186331
Structural basis for the antiarrhythmic blockade of a potassium channel with a small molecule. PMID:29162702
DrugBank 5.0: a major update to the DrugBank database for 2018. PMID:29126136
Are there physicochemical differences between allosteric and competitive ligands? PMID:29125840
RD-Metabolizer: an integrated and reaction types extensive approach to predict metabolic sites and metabolites of drug-like molecules. PMID:29086838
Critical Assessment of Small Molecule Identification 2016: automated methods. PMID:29086042
A Systematic Review of Computational Drug Discovery, Development, and Repurposing for Ebola Virus Disease Treatment. PMID:29053626
Tissue specificity of in vitro drug sensitivity. PMID:29016819
MD-Miner: a network-based approach for personalized drug repositioning. PMID:28984195
Drug repurposing in idiopathic pulmonary fibrosis filtered by a bioinformatics-derived composite score. PMID:28974751
Exploring consumer exposure pathways and patterns of use for chemicals in the environment. PMID:28962356
In silico prediction of drug-target interaction networks based on drug chemical structure and protein sequences. PMID:28894115
Controlling Directed Protein Interaction Networks in Cancer. PMID:28871116
Main active constituent identification in Guanxinjing capsule, a traditional Chinese medicine, for the treatment of coronary heart disease complicated with depression. PMID:28858293
The effect of Bu Zhong Yi Qi decoction on simulated weightlessness‑induced muscle atrophy and its mechanisms. PMID:28849026
Integrated Computational Analysis of Genes Associated with Human Hereditary Insensitivity to Pain. A Drug Repurposing Perspective. PMID:28848388
A network pharmacology-based strategy deciphers the underlying molecular mechanisms of Qixuehe Capsule in the treatment of menstrual disorders. PMID:28835770
Molecular mechanisms of the analgesic action of Wu-tou Decoction on neuropathic pain in mice revealed using microarray and network analysis. PMID:28816231
Integrative network and transcriptomics-based approach predicts genotype- specific drug combinations for melanoma. PMID:28815138
Comprehensive analysis of differential co-expression patterns reveal transcriptional dysregulation mechanism and identify novel prognostic lncRNAs in esophageal squamous cell carcinoma. PMID:28790843
Thermoresponsive Elastin-b-Collagen-Like Peptide Bioconjugate Nanovesicles for Targeted Drug Delivery to Collagen-Containing Matrices. PMID:28719196
Prediction of Drug-Target Interaction Networks from the Integration of Protein Sequences and Drug Chemical Structures. PMID:28678206
Insights into Integrated Lead Generation and Target Identification in Malaria and Tuberculosis Drug Discovery. PMID:28636311
Identifying prognostic signature in ovarian cancer using DirGenerank. PMID:28615526
Deep mining heterogeneous networks of biomedical linked data to predict novel drug-target associations. PMID:28430977
Learning from biomedical linked data to suggest valid pharmacogenes. PMID:28427468
Genome subtraction for the identification of potential antimicrobial targets in Xanthomonas oryzae pv. oryzae PXO99A pathogenic to rice. PMID:28324466
Identification of potential inhibitor targeting enoyl-acyl carrier protein reductase (InhA) in Mycobacterium tuberculosis: a computational approach. PMID:28324429
CATTLE (CAncer treatment treasury with linked evidence): An integrated knowledge base for personalized oncology research and practice. PMID:28296354
Novel aromatase inhibitors selection using induced fit docking and extra precision methods: Potential clinical use in ER-alpha-positive breast cancer. PMID:28293075
Network Pharmacology Studies on the Bioactive Compounds and Action Mechanisms of Natural Products for the Treatment of Diabetes Mellitus: A Review. PMID:28280467
GT2RDF: Semantic Representation of Genetic Testing Data. PMID:28269903
Data-Driven Prediction of Beneficial Drug Combinations in Spontaneous Reporting Systems. PMID:28269877
IODNE: An integrated optimization method for identifying the deregulated subnetwork for precision medicine in cancer. PMID:28266149
Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes. PMID:28256829
A Systems Biology Approach to Understanding the Mechanisms of Action of an Alternative Anticancer Compound in Comparison to Cisplatin. PMID:28250393
Positive-Unlabeled Learning for inferring drug interactions based on heterogeneous attributes. PMID:28249566
Lysosomal accumulation of anticancer drugs triggers lysosomal exocytosis. PMID:28187461
Natural formulas and the nature of formulas: Exploring potential therapeutic targets based on traditional Chinese herbal formulas. PMID:28182702
Large-scale bioactivity analysis of the small-molecule assayed proteome. PMID:28178331
Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors. PMID:28108896
A physarum-inspired prize-collecting steiner tree approach to identify subnetworks for drug repositioning. PMID:28105946
Tianfoshen oral liquid: a CFDA approved clinical traditional Chinese medicine, normalizes major cellular pathways disordered during colorectal carcinogenesis. PMID:28099904
Deep Learning to Predict the Formation of Quinone Species in Drug Metabolism. PMID:28099803
Predicting drug-target interactions by dual-network integrated logistic matrix factorization. PMID:28079135
Predicting potential drug-drug interactions by integrating chemical, biological, phenotypic and network data. PMID:28056782
Chembench: A Publicly Accessible, Integrated Cheminformatics Portal. PMID:28045544
Drug-drug interaction discovery and demystification using Semantic Web technologies. PMID:28031284
Characterization of cytokinome landscape for clinical responses in human cancers. PMID:27999736
Synthesis, characterization and antibacterial activity of superparamagnetic nanoparticles modified with glycol chitosan. PMID:27877469
Harnessing Big Data for Systems Pharmacology. PMID:27814027
Chemogenomics knowledgebase and systems pharmacology for hallucinogen target identification-Salvinorin A as a case study. PMID:27810775
Tomographic docking suggests the mechanism of auxin receptor TIR1 selectivity. PMID:27805904
NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges. PMID:27803746
IDICAP: A Novel Tool for Integrating Drug Intervention Based on Cancer Panel. PMID:27801815
Attractor landscape analysis of colorectal tumorigenesis and its reversion. PMID:27765040
Large-Scale Off-Target Identification Using Fast and Accurate Dual Regularized One-Class Collaborative Filtering and Its Application to Drug Repurposing. PMID:27716836
Identify potential drugs for cardiovascular diseases caused by stress-induced genes in vascular smooth muscle cells. PMID:27703845
A machine-learned computational functional genomics-based approach to drug classification. PMID:27695919
Enhancing Extraction of Drug-Drug Interaction from Literature Using Neutral Candidates, Negation, and Clause Dependency. PMID:27695078
Cardiovascular Disease Chemogenomics Knowledgebase-guided Target Identification and Drug Synergy Mechanism Study of an Herbal Formula. PMID:27678063
Species specific exome probes reveal new insights in positively selected genes in nonhuman primates. PMID:27659771
Assessment of DCE-MRI parameters for brain tumors through implementation of physiologically-based pharmacokinetic model approaches for Gd-DOTA. PMID:27647272
StemCellCKB: An Integrated Stem Cell-Specific Chemogenomics KnowledgeBase for Target Identification and Systems-Pharmacology Research. PMID:27643925
Systems Biology-Based Investigation of Cellular Antiviral Drug Targets Identified by Gene-Trap Insertional Mutagenesis. PMID:27632082
Leveraging syntactic and semantic graph kernels to extract pharmacokinetic drug drug interactions from biomedical literature. PMID:27585838
Identification of hub genes and regulatory factors of glioblastoma multiforme subgroups by RNA-seq data analysis. PMID:27572852
In silico Prediction and Docking of Tertiary Structure of LuxI, an Inducer Synthase of Vibrio fischeri. PMID:27536699
Predicting Ligand Binding Sites on Protein Surfaces by 3-Dimensional Probability Density Distributions of Interacting Atoms. PMID:27513851
In silico evaluation of gadofosveset pharmacokinetics in different population groups using the Simcyp® simulator platform. PMID:27502621
AVCpred: an integrated web server for prediction and design of antiviral compounds. PMID:27490990
Prediction of compound-target interactions of natural products using large-scale drug and protein information. PMID:27490208
A Network of Conserved Synthetic Lethal Interactions for Exploration of Precision Cancer Therapy. PMID:27453043
Mapping Protein-Protein Interactions of the Resistance-Related Bacterial Zeta Toxin-Epsilon Antitoxin Complex (ε₂ζ₂) with High Affinity Peptide Ligands Using Fluorescence Polarization. PMID:27438853
Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds. PMID:27431577
Systematic investigation of transcription factors critical in the protection against cerebral ischemia by Danhong injection. PMID:27431009
NLLSS: Predicting Synergistic Drug Combinations Based on Semi-supervised Learning. PMID:27415801
Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem. PMID:27398098
Thyroid hormone synthesis: a potential target of a Chinese herbal formula Haizao Yuhu Decoction acting on iodine-deficient goiter. PMID:27384475
Integrative analysis of cancer genes in a functional interactome. PMID:27356765
Pharmacokinetics and Safety of Micafungin in Infants Supported With Extracorporeal Membrane Oxygenation. PMID:27314826
DrugQuest - a text mining workflow for drug association discovery. PMID:27295093
Guizhi-Shaoyao-Zhimu decoction attenuates rheumatoid arthritis partially by reversing inflammation-immune system imbalance. PMID:27277474
Salicylate, diflunisal and their metabolites inhibit CBP/p300 and exhibit anticancer activity. PMID:27244239
Genetic epidemiology of pharmacogenetic variants in South East Asian Malays using whole-genome sequences. PMID:27241059
Identification of associations between small molecule drugs and miRNAs based on functional similarity. PMID:27232942
Counting on natural products for drug design. PMID:27219696
Lead identification for the K-Ras protein: virtual screening and combinatorial fragment-based approaches. PMID:27217775
DNetDB: The human disease network database based on dysfunctional regulation mechanism. PMID:27209279
Role of Plasmodium vivax Dihydropteroate Synthase Polymorphisms in Sulfa Drug Resistance. PMID:27161627
Network-Based Interpretation of Diverse High-Throughput Datasets through the Omics Integrator Software Package. PMID:27096930
Process Pharmacology: A Pharmacological Data Science Approach to Drug Development and Therapy. PMID:27069773
Posaconazole plasma exposure correlated to intestinal mucositis in allogeneic stem cell transplant patients. PMID:27066958
The drug-minded protein interaction database (DrumPID) for efficient target analysis and drug development. PMID:27055828
HNdb: an integrated database of gene and protein information on head and neck squamous cell carcinoma. PMID:27013077
A comparative study of SMILES-based compound similarity functions for drug-target interaction prediction. PMID:26987649
DASPfind: new efficient method to predict drug-target interactions. PMID:26985240
tcTKB: an integrated cardiovascular toxicity knowledge base for targeted cancer drugs. PMID:26958275
Comparative analysis of housekeeping and tissue-selective genes in human based on network topologies and biological properties. PMID:26897376
Drug repurposing to target Ebola virus replication and virulence using structural systems pharmacology. PMID:26887654
BATMAN-TCM: a Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine. PMID:26879404
Neighborhood Regularized Logistic Matrix Factorization for Drug-Target Interaction Prediction. PMID:26872142
The exploration of network motifs as potential drug targets from post-translational regulatory networks. PMID:26853265
Bridging semantics and syntax with graph algorithms-state-of-the-art of extracting biomedical relations. PMID:26851224
Improved prediction of drug-target interactions using regularized least squares integrating with kernel fusion technique. PMID:26851083
Drug repositioning for non-small cell lung cancer by using machine learning algorithms and topological graph theory. PMID:26817825
Essential proteins and possible therapeutic targets of Wolbachia endosymbiont and development of FiloBase--a comprehensive drug target database for Lymphatic filariasis. PMID:26806463
A multiple kernel learning algorithm for drug-target interaction prediction. PMID:26801218
MONITORING POTENTIAL DRUG INTERACTIONS AND REACTIONS VIA NETWORK ANALYSIS OF INSTAGRAM USER TIMELINES. PMID:26776212
Integrative bioinformatic analyses of an oncogenomic profile reveal the biology of endometrial cancer and guide drug discovery. PMID:26716509
PROXIMAL: a method for Prediction of Xenobiotic Metabolism. PMID:26695483
Dintor: functional annotation of genomic and proteomic data. PMID:26691694
Can physicochemical properties of antimicrobials be used to predict their pharmacokinetics during extracorporeal membrane oxygenation? Illustrative data from ovine models. PMID:26667471
High-quality and universal empirical atomic charges for chemoinformatics applications. PMID:26633997
Structure of the Varicella Zoster Virus Thymidylate Synthase Establishes Functional and Structural Similarities as the Human Enzyme and Potentiates Itself as a Target of Brivudine. PMID:26630264
Dealing with the Data Deluge: Handling the Multitude Of Chemical Biology Data Sources. PMID:26609498
Differential network analysis reveals dysfunctional regulatory networks in gastric carcinogenesis. PMID:26609471
From Single Variants to Protein Cascades: MULTISCALE MODELING OF SINGLE NUCLEOTIDE VARIANT SETS IN GENETIC DISORDERS. PMID:26601959
Computational and Pharmacological Target of Neurovascular Unit for Drug Design and Delivery. PMID:26579539
WITHDRAWN--a resource for withdrawn and discontinued drugs. PMID:26553801
Predicting drug side effects by multi-label learning and ensemble learning. PMID:26537615
Potential Compounds for Oral Cancer Treatment: Resveratrol, Nimbolide, Lovastatin, Bortezomib, Vorinostat, Berberine, Pterostilbene, Deguelin, Andrographolide, and Colchicine. PMID:26536350
SynLethDB: synthetic lethality database toward discovery of selective and sensitive anticancer drug targets. PMID:26516187
Identification of Chemical Toxicity Using Ontology Information of Chemicals. PMID:26508991
Cheminformatics-aided pharmacovigilance: application to Stevens-Johnson Syndrome. PMID:26499102
Systematic analysis of the associations between adverse drug reactions and pathways. PMID:26495310
Methods for biological data integration: perspectives and challenges. PMID:26490630
The human disease network in terms of dysfunctional regulatory mechanisms. PMID:26450611
Polycaprolactone thin-film drug delivery systems: Empirical and predictive models for device design. PMID:26354259
An eigenvalue transformation technique for predicting drug-target interaction. PMID:26350590
Geroprotectors.org: a new, structured and curated database of current therapeutic interventions in aging and age-related disease. PMID:26342919
Identification of inhibitors that target dual-specificity phosphatase 5 provide new insights into the binding requirements for the two phosphate pockets. PMID:26286528
JMS: An Open Source Workflow Management System and Web-Based Cluster Front-End for High Performance Computing. PMID:26280450
Integrated Model of Chemical Perturbations of a Biological Pathway Using 18 In Vitro High-Throughput Screening Assays for the Estrogen Receptor. PMID:26272952
Effect of trastuzumab interchain disulfide bond cleavage on Fcγ receptor binding and antibody-dependent tumour cell phagocytosis. PMID:26254483
Nanostructures Control the Hepatocellular Responses to a Cytotoxic Agent "Cisplatin". PMID:26247032
Synergy Maps: exploring compound combinations using network-based visualization. PMID:26236402
Elucidating Compound Mechanism of Action by Network Perturbation Analysis. PMID:26186195
The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets. PMID:26155308
Deciding when to stop: efficient experimentation to learn to predict drug-target interactions. PMID:26153434
Surfing the Protein-Protein Interaction Surface Using Docking Methods: Application to the Design of PPI Inhibitors. PMID:26111183
Improving compound-protein interaction prediction by building up highly credible negative samples. PMID:26072486
In Silico Analog Design for Terbinafine Against Trichophyton rubrum: A Preliminary Study. PMID:26063944
Pilot Trial of Selecting Molecularly Guided Therapy for Patients with Non-V600 BRAF-Mutant Metastatic Melanoma: Experience of the SU2C/MRA Melanoma Dream Team. PMID:26063764
The neuroleptic drug pimozide inhibits stem-like cell maintenance and tumorigenicity in hepatocellular carcinoma. PMID:26061710
Novel Drug Targets for Food-Borne Pathogen Campylobacter jejuni: An Integrated Subtractive Genomics and Comparative Metabolic Pathway Study. PMID:26061459
kpath: integration of metabolic pathway linked data. PMID:26055101
An Ebola virus-centered knowledge base. PMID:26055098
DT-Web: a web-based application for drug-target interaction and drug combination prediction through domain-tuned network-based inference. PMID:26050742
Context-based resolution of semantic conflicts in biological pathways. PMID:26045143
Inferring drug-disease associations based on known protein complexes. PMID:26044949
Novel therapeutics for coronary artery disease from genome-wide association study data. PMID:26044129
Fragment virtual screening based on Bayesian categorization for discovering novel VEGFR-2 scaffolds. PMID:26022686
PALM-IST: Pathway Assembly from Literature Mining--an Information Search Tool. PMID:25989388
Herb Network Analysis for a Famous TCM Doctor's Prescriptions on Treatment of Rheumatoid Arthritis. PMID:25983850
Network-based inference methods for drug repositioning. PMID:25969690
Extraction of pharmacokinetic evidence of drug-drug interactions from the literature. PMID:25961290
Efficient exploration of pan-cancer networks by generalized covariance selection and interactive web content. PMID:25953855
Gene Ontology and KEGG Pathway Enrichment Analysis of a Drug Target-Based Classification System. PMID:25951454
Structures of a histidine triad family protein from Entamoeba histolytica bound to sulfate, AMP and GMP. PMID:25945711
HDACiDB: a database for histone deacetylase inhibitors. PMID:25945037
Deciphering the pharmacological mechanism of the Chinese formula huanglian-jie-du decoction in the treatment of ischemic stroke using a systems biology-based strategy. PMID:25937634
In silico search of energy metabolism inhibitors for alternative leishmaniasis treatments. PMID:25918726
Analysis of glipizide binding to normal and glycated human serum albumin by high-performance affinity chromatography. PMID:25912461
Investigation of Saliva as an Alternative to Plasma Monitoring of Voriconazole. PMID:25910879
Protein-bound drugs are prone to sequestration in the extracorporeal membrane oxygenation circuit: results from an ex vivo study. PMID:25888449
Whole genome sequencing of an ethnic Pathan (Pakhtun) from the north-west of Pakistan. PMID:25887915
Uncovering pharmacological mechanisms of Wu-tou decoction acting on rheumatoid arthritis through systems approaches: drug-target prediction, network analysis and experimental validation. PMID:25820382
Large-scale automatic extraction of side effects associated with targeted anticancer drugs from full-text oncological articles. PMID:25817969
Ligand-target prediction by structural network biology using nAnnoLyze. PMID:25816344
Use of genome-wide association studies for cancer research and drug repositioning. PMID:25803826
Determining similarity of scientific entities in annotation datasets. PMID:25725057
Feasibility of implementing molecular-guided therapy for the treatment of patients with relapsed or refractory neuroblastoma. PMID:25720842
Mechanistic analysis elucidating the relationship between Lys96 mutation in Mycobacterium tuberculosis pyrazinamidase enzyme and pyrazinamide susceptibility. PMID:25708048
Three-component synthesis of C2F5-substituted pyrazoles from C2F5CH2NH2·HCl, NaNO2 and electron-deficient alkynes. PMID:25670987
Recent Advances on Small-Molecule Survivin Inhibitors. PMID:25613234
Bayesian models trained with HTS data for predicting β-haematin inhibition and in vitro antimalarial activity. PMID:25573118
Drug-target and disease networks: polypharmacology in the post-genomic era. PMID:25505661
Phenotype-based cell-specific metabolic modeling reveals metabolic liabilities of cancer. PMID:25415239
Sources, impacts and trends of pharmaceuticals in the marine and coastal environment. PMID:25405962
PubAngioGen: a database and knowledge for angiogenesis and related diseases. PMID:25392416
Identification of novel tyrosine kinase inhibitors for drug resistant T315I mutant BCR-ABL: a virtual screening and molecular dynamics simulations study. PMID:25382104
Mitochondrial targets for pharmacological intervention in human disease. PMID:25367773
Antihypertensive drugs metabolism: an update to pharmacokinetic profiles and computational approaches. PMID:25341854
Organ system heterogeneity DB: a database for the visualization of phenotypes at the organ system level. PMID:25313158
Molecularly and clinically related drugs and diseases are enriched in phenotypically similar drug-disease pairs. PMID:25276232
A New Method for Computational Drug Repositioning Using Drug Pairwise Similarity. PMID:25264495
Antimicrobial targets localize to the extracellular vesicle-associated proteome of Pseudomonas aeruginosa grown in a biofilm. PMID:25232353
Finding candidate drugs for hepatitis C based on chemical-chemical and chemical-protein interactions. PMID:25225900
A systematic investigation of computation models for predicting Adverse Drug Reactions (ADRs). PMID:25180585
Structure-based prediction of drug distribution across the headgroup and core strata of a phospholipid bilayer using surrogate phases. PMID:25179490
SPARQLGraph: a web-based platform for graphically querying biological Semantic Web databases. PMID:25127889
Integrated analysis identifies interaction patterns between small molecules and pathways. PMID:25114931
Target network differences between western drugs and Chinese herbal ingredients in treating cardiovascular disease. PMID:25104437
Can heparins stimulate bone cancer stem cells and interfere with tumorigenesis? PMID:25083219
Robustness and evolvability of the human signaling network. PMID:25077791
Host-directed antimicrobial drugs with broad-spectrum efficacy against intracellular bacterial pathogens. PMID:25073644
A systems biology-based approach to uncovering the molecular mechanisms underlying the effects of dragon's blood tablet in colitis, involving the integration of chemical analysis, ADME prediction, and network pharmacology. PMID:25068885
Molecular docking simulations provide insights in the substrate binding sites and possible substrates of the ABCC6 transporter. PMID:25062064
Drug repurposing and human parasitic protozoan diseases. PMID:25057459
Acquired resistance of Mycobacterium tuberculosis to bedaquiline. PMID:25010492
Identification of suicide-related events through network analysis of adverse event reports. PMID:24989167
iDrug: a web-accessible and interactive drug discovery and design platform. PMID:24955134
Event-based text mining for biology and functional genomics. PMID:24907365
PharmGKB summary: very important pharmacogene information for N-acetyltransferase 2. PMID:24892773
OWL reasoning framework over big biological knowledge network. PMID:24877076
Effects of antibiotic physicochemical properties on their release kinetics from biodegradable polymer microparticles. PMID:24874603
Exo-metabolome of Pseudovibrio sp. FO-BEG1 analyzed by ultra-high resolution mass spectrometry and the effect of phosphate limitation. PMID:24787987
Integrated computational tools for identification of CCR5 antagonists as potential HIV-1 entry inhibitors: homology modeling, virtual screening, molecular dynamics simulations and 3D QSAR analysis. PMID:24762964
Semantic Modeling for SNPs Associated with Ethnic Disparities in HapMap Samples. PMID:24748859
Building and exploring an integrated human kinase network: global organization and medical entry points. PMID:24704859
A structure-based model for predicting serum albumin binding. PMID:24691448
Immune-related chemotactic factors were found in acute coronary syndromes by bioinformatics. PMID:24599781
Chemoinformatic analysis as a tool for prioritization of trypanocidal marine derived lead compounds. PMID:24599097
A network pharmacology approach to understanding the mechanisms of action of traditional medicine: Bushenhuoxue formula for treatment of chronic kidney disease. PMID:24598793
Integrating systems biology sources illuminates drug action. PMID:24577151
Chemogenomics knowledgebased polypharmacology analyses of drug abuse related G-protein coupled receptors and their ligands. PMID:24567719
Inferring drug-disease associations from integration of chemical, genomic and phenotype data using network propagation. PMID:24565337
Pathway-based drug repositioning using causal inference. PMID:24564553
DanQi Pill protects against heart failure through the arachidonic acid metabolism pathway by attenuating different cyclooxygenases and leukotrienes B4. PMID:24555740
Large scale integration of drug-target information reveals poly-pharmacological drug action mechanisms in tumor cell line growth inhibition assays. PMID:24553133
Exploring the relationship between drug side-effects and therapeutic indications. PMID:24551427
Targeting the intrinsically disordered structural ensemble of α-synuclein by small molecules as a potential therapeutic strategy for Parkinson's disease. PMID:24551051
A network pharmacology approach to determine active compounds and action mechanisms of ge-gen-qin-lian decoction for treatment of type 2 diabetes. PMID:24527048
ASDCD: antifungal synergistic drug combination database. PMID:24475134
Pathway analysis for drug repositioning based on public database mining. PMID:24460210
An Overview of the Challenges in Designing, Integrating, and Delivering BARD: A Public Chemical-Biology Resource and Query Portal for Multiple Organizations, Locations, and Disciplines. PMID:24441647
antibacTR: dynamic antibacterial-drug-target ranking integrating comparative genomics, structural analysis and experimental annotation. PMID:24438389
PeptiSite: a structural database of peptide binding sites in 4D. PMID:24406170
Exploring a structural protein-drug interactome for new therapeutics in lung cancer. PMID:24402119
Entropic and enthalpic contributions to stereospecific ligand binding from enhanced sampling methods. PMID:24372516
A linear combination of pharmacophore hypotheses as a new tool in search of new active compounds--an application for 5-HT1A receptor ligands. PMID:24367669
Gathering and exploring scientific knowledge in pharmacovigilance. PMID:24349421
A network inference method for large-scale unsupervised identification of novel drug-drug interactions. PMID:24339767
Determining molecular predictors of adverse drug reactions with causality analysis based on structure learning. PMID:24334612
Learning signals of adverse drug-drug interactions from the unstructured text of electronic health records. PMID:24303305
Drug Intervention Response Predictions with PARADIGM (DIRPP) identifies drug resistant cancer cell lines and pathway mechanisms of resistance. PMID:24297540
siRNA Genome Screening Approaches to Therapeutic Drug Repositioning. PMID:24275945
Exploring drug-target interaction networks of illicit drugs. PMID:24268016
Drug repositioning by kernel-based integration of molecular structure, molecular activity, and phenotype data. PMID:24244318
Toward better drug repositioning: prioritizing and integrating existing methods into efficient pipelines. PMID:24239728
CheNER: chemical named entity recognizer. PMID:24227678
SWEETLEAD: an in silico database of approved drugs, regulated chemicals, and herbal isolates for computer-aided drug discovery. PMID:24223973
Evaluating the pharmacological mechanism of Chinese medicine Si-Wu-Tang through multi-level data integration. PMID:24223693
DrugBank 4.0: shedding new light on drug metabolism. PMID:24203711
An accurate method for prediction of protein-ligand binding site on protein surface using SVM and statistical depth function. PMID:24195070
Mining clinical text for signals of adverse drug-drug interactions. PMID:24158091
Expanding the olfactory code by in silico decoding of odor-receptor chemical space. PMID:24137542
Characterization of schizophrenia adverse drug interactions through a network approach and drug classification. PMID:24089679
Identification of PPARγ ligands with One-dimensional Drug Profile Matching. PMID:24039401
Computational methods for drug design and discovery: focus on China. PMID:24035675
Systematic pharmacogenomics analysis of a Malay whole genome: proof of concept for personalized medicine. PMID:24009664
Discovery of anthelmintic drug targets and drugs using chokepoints in nematode metabolic pathways. PMID:23935495
PREDOSE: a semantic web platform for drug abuse epidemiology using social media. PMID:23892295
Discovery of a kernel for controlling biomolecular regulatory networks. PMID:23860463
Predicting Drug-Target Interactions for New Drug Compounds Using a Weighted Nearest Neighbor Profile. PMID:23840562
Mapping molecular association networks of nervous system diseases via large-scale analysis of published research. PMID:23825632
Compensating for literature annotation bias when predicting novel drug-disease relationships through Medical Subject Heading Over-representation Profile (MeSHOP) similarity. PMID:23819887
Drug repositioning: a machine-learning approach through data integration. PMID:23800010
Extracting drug-drug interaction from the biomedical literature using a stacked generalization-based approach. PMID:23785452
Evolutionary survey of druggable protein targets with respect to their subcellular localizations. PMID:23749117
Characterizing protein domain associations by Small-molecule ligand binding. PMID:23745168
Predicting the Drug Safety for Traditional Chinese Medicine through a Comparative Analysis of Withdrawn Drugs Using Pharmacological Network. PMID:23737823
Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction. PMID:23704901
A systems biology-based investigation into the pharmacological mechanisms of wu tou tang acting on rheumatoid arthritis by integrating network analysis. PMID:23690848
Toward creation of a cancer drug toxicity knowledge base: automatically extracting cancer drug-side effect relationships from the literature. PMID:23686935
An Integrative Platform of TCM Network Pharmacology and Its Application on a Herbal Formula, Qing-Luo-Yin. PMID:23653662
Systematic identification of proteins that elicit drug side effects. PMID:23632385
Network characteristic analysis of ADR-related proteins and identification of ADR-ADR associations. PMID:23625301
Remodeling the proteostasis network to rescue glucocerebrosidase variants by inhibiting ER-associated degradation and enhancing ER folding. PMID:23620750
Identification of novel anthrax toxin countermeasures using in silico methods. PMID:23568471
PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget Drug Discovery. PMID:23548981
Network pharmacology strategies toward multi-target anticancer therapies: from computational models to experimental design principles. PMID:23530504
The landscape of host transcriptional response programs commonly perturbed by bacterial pathogens: towards host-oriented broad-spectrum drug targets. PMID:23516507
Vitexicarpin acts as a novel angiogenesis inhibitor and its target network. PMID:23476684
A community-driven global reconstruction of human metabolism. PMID:23455439
Docking of a novel DNA methyltransferase inhibitor identified from high-throughput screening: insights to unveil inhibitors in chemical databases. PMID:23447100
Proteome-wide prediction of self-interacting proteins based on multiple properties. PMID:23422585
Are predicted protein structures of any value for binding site prediction and virtual ligand screening? PMID:23415854
Informatics confronts drug-drug interactions. PMID:23414686
Multiscale distribution and bioaccumulation analysis of clofazimine reveals a massive immune system-mediated xenobiotic sequestration response. PMID:23263006
Discovery of potent, selective multidrug and toxin extrusion transporter 1 (MATE1, SLC47A1) inhibitors through prescription drug profiling and computational modeling. PMID:23241029
Chemoinformatic analysis of GRAS (Generally Recognized as Safe) flavor chemicals and natural products. PMID:23226386
Wiki-pi: a web-server of annotated human protein-protein interactions to aid in discovery of protein function. PMID:23209562
Rigorous incorporation of tautomers, ionization species, and different binding modes into ligand-based and receptor-based 3D-QSAR methods. PMID:23170882
A single kernel-based approach to extract drug-drug interactions from biomedical literature. PMID:23133662
Characterizing the network of drugs and their affected metabolic subpathways. PMID:23112813
Exploiting protein flexibility to predict the location of allosteric sites. PMID:23095452
Macrophages sequester clofazimine in an intracellular liquid crystal-like supramolecular organization. PMID:23071814
The drug cocktail network. PMID:23046711
Transcriptional expression patterns triggered by chemically distinct neuroprotective molecules. PMID:22986168
A system-level investigation into the mechanisms of Chinese Traditional Medicine: Compound Danshen Formula for cardiovascular disease treatment. PMID:22962593
Relating drug-protein interaction network with drug side effects. PMID:22962476
Kinetic modelling of GlmU reactions - prioritization of reaction for therapeutic application. PMID:22952829
Computational drug discovery. PMID:22922346
A cell-based fascin bioassay identifies compounds with potential anti-metastasis or cognition-enhancing functions. PMID:22917928
Prioritizing cancer therapeutic small molecules by integrating multiple OMICS datasets. PMID:22917481
DTome: a web-based tool for drug-target interactome construction. PMID:22901092
Prediction and analysis of the protein interactome in Pseudomonas aeruginosa to enable network-based drug target selection. PMID:22848443
Sets2Networks: network inference from repeated observations of sets. PMID:22824380
Mapping between databases of compounds and protein targets. PMID:22821596
Raloxifene attenuates Pseudomonas aeruginosa pyocyanin production and virulence. PMID:22819149
A strategy based on protein-protein interface motifs may help in identifying drug off-targets. PMID:22817115
INDI: a computational framework for inferring drug interactions and their associated recommendations. PMID:22806140
Context-specific ontology integration: a bayesian approach. PMID:22779057
A bayesian translational framework for knowledge propagation, discovery, and integration under specific contexts. PMID:22779044
IUPHAR-DB: an open-access, expert-curated resource for receptor and ion channel research. PMID:22778867
Public domain databases for medicinal chemistry. PMID:22731701
Large-scale prediction and testing of drug activity on side-effect targets. PMID:22722194
Large-scale prediction of adverse drug reactions using chemical, biological, and phenotypic properties of drugs. PMID:22718037
A generalizable pre-clinical research approach for orphan disease therapy. PMID:22704758
Reduced levels of serotonin 2A receptors underlie resistance of Egr3-deficient mice to locomotor suppression by clozapine. PMID:22692564
Pan-pathway based interaction profiling of FDA-approved nucleoside and nucleobase analogs with enzymes of the human nucleotide metabolism. PMID:22662200
Ensemble modeling of cancer metabolism. PMID:22623918
Relax with CouchDB--into the non-relational DBMS era of bioinformatics. PMID:22609849
Exploring drug combinations in genetic interaction network. PMID:22595004
In silico assessment of potential druggable pockets on the surface of α1-antitrypsin conformers. PMID:22590577
iFad: an integrative factor analysis model for drug-pathway association inference. PMID:22581178
Quantitatively integrating molecular structure and bioactivity profile evidence into drug-target relationship analysis. PMID:22559876
A chemocentric approach to the identification of cancer targets. PMID:22558171
Novel data-mining methodologies for adverse drug event discovery and analysis. PMID:22549283
A comparative analysis of protein targets of withdrawn cardiovascular drugs in human and mouse. PMID:22548699
A systems biology approach to drug targets in Pseudomonas aeruginosa biofilm. PMID:22523548
Automatic filtering and substantiation of drug safety signals. PMID:22496632
Development of Ecom₅₀ and retention index models for nontargeted metabolomics: identification of 1,3-dicyclohexylurea in human serum by HPLC/mass spectrometry. PMID:22489687
Drug target prediction based on the herbs components: the study on the multitargets pharmacological mechanism of qishenkeli acting on the coronary heart disease. PMID:22474514
Effects of the histamine H₁ receptor antagonist and benztropine analog diphenylpyraline on dopamine uptake, locomotion and reward. PMID:22445882
Identification of common biological pathways and drug targets across multiple respiratory viruses based on human host gene expression analysis. PMID:22432004
Computational design of targeted inhibitors of polo-like kinase 1 (plk1). PMID:22399850
In silico approach to screen compounds active against parasitic nematodes of major socio-economic importance. PMID:22373185
Accelerated identification of proteins by mass spectrometry by employing covalent pre-gel staining with Uniblue A. PMID:22363648
Identification of links between small molecules and miRNAs in human cancers based on transcriptional responses. PMID:22355792
Label-free integrative pharmacology on-target of drugs at the β(2)-adrenergic receptor. PMID:22355552
Virtual screening and evaluation of Ketol-Acid Reducto-Isomerase (KARI) as a putative drug target for Aspergillosis. PMID:22300397
Large-scale elucidation of drug response pathways in humans. PMID:22300318
Binding affinity prediction for ligands and receptors forming tautomers and ionization species: inhibition of mitogen-activated protein kinase-activated protein kinase 2 (MK2). PMID:22280316
Modularity in protein complex and drug interactions reveals new polypharmacological properties. PMID:22279562
KB-Rank: efficient protein structure and functional annotation identification via text query. PMID:22270457
Identifying co-targets to fight drug resistance based on a random walk model. PMID:22257493
Serendipity in anticancer drug discovery. PMID:22247822
A network flow approach to predict drug targets from microarray data, disease genes and interactome network - case study on prostate cancer. PMID:22239822
Systems pharmacology: network analysis to identify multiscale mechanisms of drug action. PMID:22235860
Three ring posttranslational circuses: insertion of oxazoles, thiazoles, and pyridines into protein-derived frameworks. PMID:22206579
Exploring schizophrenia drug-gene interactions through molecular network and pathway modeling. PMID:22195173
Drug repositioning using disease associated biological processes and network analysis of drug targets. PMID:22195082
Understanding and classifying metabolite space and metabolite-likeness. PMID:22194963
Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps). PMID:22194678
Network systems biology for targeted cancer therapies. PMID:22176777
Discovery and explanation of drug-drug interactions via text mining. PMID:22174296
Induction of intracellular calcium concentration by environmental benzo(a)pyrene involves a β2-adrenergic receptor/adenylyl cyclase/Epac-1/inositol 1,4,5-trisphosphate pathway in endothelial cells. PMID:22167199
Modeling of human prokineticin receptors: interactions with novel small-molecule binders and potential off-target drugs. PMID:22132188
ProtChemSI: a network of protein-chemical structural interactions. PMID:22110041
A novel method of transcriptional response analysis to facilitate drug repositioning for cancer therapy. PMID:22108825
From pharmacogenomic knowledge acquisition to clinical applications: the PharmGKB as a clinical pharmacogenomic biomarker resource. PMID:22103613
Genome-environment interactions that modulate aging: powerful targets for drug discovery. PMID:22090473
MEROPS: the database of proteolytic enzymes, their substrates and inhibitors. PMID:22086950
Expression2Kinases: mRNA profiling linked to multiple upstream regulatory layers. PMID:22080467
STITCH 3: zooming in on protein-chemical interactions. PMID:22075997
Property-based design of a glucosylceramide synthase inhibitor that reduces glucosylceramide in the brain. PMID:22058426
Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation. PMID:22018919
The BioAssay network and its implications to future therapeutic discovery. PMID:21988927
iCTNet: a Cytoscape plugin to produce and analyze integrative complex traits networks. PMID:21943367
A critical assessment of combined ligand- and structure-based approaches to HERG channel blocker modeling. PMID:21902220
PATRIC: the comprehensive bacterial bioinformatics resource with a focus on human pathogenic species. PMID:21896772
Systems biology of kidney diseases. PMID:21881558
Scaffold diversity of exemplified medicinal chemistry space. PMID:21877753
Cross-pharmacology analysis of G protein-coupled receptors. PMID:21851335
Identifying compound-target associations by combining bioactivity profile similarity search and public databases mining. PMID:21834535
Development of a classification scheme for disease-related enzyme information. PMID:21827651
Structural diversity of biologically interesting datasets: a scaffold analysis approach. PMID:21824432
Trends in the exploitation of novel drug targets. PMID:21804595
Antimalarial activity of potential inhibitors of Plasmodium falciparum lactate dehydrogenase enzyme selected by docking studies. PMID:21779323
The subcellular distribution of small molecules: a meta-analysis. PMID:21774504
Structural effects and translocation of doxorubicin in a DPPC/Chol bilayer: the role of cholesterol. PMID:21767490
Network neighbors of drug targets contribute to drug side-effect similarity. PMID:21765950
Postmortem redistribution of Δ9-tetrahydrocannabinol (THC), 11-hydroxy-THC (11-OH-THC), and 11-nor-9-carboxy-THC (THCCOOH). PMID:21764230
HelmCoP: an online resource for helminth functional genomics and drug and vaccine targets prioritization. PMID:21760913
iAB-RBC-283: A proteomically derived knowledge-base of erythrocyte metabolism that can be used to simulate its physiological and patho-physiological states. PMID:21749716
Systematic approaches towards the development of host-directed antiviral therapeutics. PMID:21747723
Genome sequence and global sequence variation map with 5.5 million SNPs in Chinese rhesus macaque. PMID:21733155
Predicting binding to p-glycoprotein by flexible receptor docking. PMID:21731480
Software and resources for computational medicinal chemistry. PMID:21707404
Predicting selective drug targets in cancer through metabolic networks. PMID:21694718
Aromatase inhibitors and antiepileptic drugs: a computational systems biology analysis. PMID:21693043
Fragment-based drug design and drug repositioning using multiple ligand simultaneous docking (MLSD): identifying celecoxib and template compounds as novel inhibitors of signal transducer and activator of transcription 3 (STAT3). PMID:21678971
PREDICT: a method for inferring novel drug indications with application to personalized medicine. PMID:21654673
Influencing uptake and localization of aminoglycoside-functionalized peptoids. PMID:21611644
Exploring the metabolic network of the epidemic pathogen Burkholderia cenocepacia J2315 via genome-scale reconstruction. PMID:21609491
ChemMine tools: an online service for analyzing and clustering small molecules. PMID:21576229
Combinations of protein-chemical complex structures reveal new targets for established drugs. PMID:21573205
Discrimination of approved drugs from experimental drugs by learning methods. PMID:21569562
Analysis of in vitro bioactivity data extracted from drug discovery literature and patents: Ranking 1654 human protein targets by assayed compounds and molecular scaffolds. PMID:21569515
Characterizing the diversity and biological relevance of the MLPCN assay manifold and screening set. PMID:21568288
DRAR-CPI: a server for identifying drug repositioning potential and adverse drug reactions via the chemical-protein interactome. PMID:21558322
Combining molecular dynamics and docking simulations of the cytidine deaminase from Mycobacterium tuberculosis H37Rv. PMID:21541749
Virtual Screening with AutoDock: Theory and Practice. PMID:21532931
The NCGC pharmaceutical collection: a comprehensive resource of clinically approved drugs enabling repurposing and chemical genomics. PMID:21525397
Building the process-drug-side effect network to discover the relationship between biological processes and side effects. PMID:21489221
A linguistic rule-based approach to extract drug-drug interactions from pharmacological documents. PMID:21489220
A new approach to assess and predict the functional roles of proteins across all known structures. PMID:21445639
Data-driven high-throughput prediction of the 3-D structure of small molecules: review and progress. PMID:21417267
Residue preference mapping of ligand fragments in the Protein Data Bank. PMID:21417260
TargetMine, an integrated data warehouse for candidate gene prioritisation and target discovery. PMID:21408081
Diversity-oriented synthesis of macrocyclic peptidomimetics. PMID:21383137
Mining significant substructure pairs for interpreting polypharmacology in drug-target network. PMID:21373195
The origin of a derived superkingdom: how a gram-positive bacterium crossed the desert to become an archaeon. PMID:21356104
GARNET--gene set analysis with exploration of annotation relations. PMID:21342555
Virus interactions with human signal transduction pathways. PMID:21330695
Dr. PIAS: an integrative system for assessing the druggability of protein-protein interactions. PMID:21303559
Increased diversity of libraries from libraries: chemoinformatic analysis of bis-diazacyclic libraries. PMID:21294850
Initial characterization of the human central proteome. PMID:21269460
Integrative bioinformatics analysis of proteins associated with the cardiorenal syndrome. PMID:21188212
TMPad: an integrated structural database for helix-packing folds in transmembrane proteins. PMID:21177659
Exploration of the binding of proton pump inhibitors to human P450 2C9 based on docking and molecular dynamics simulation. PMID:21120554
Drug target-gene signatures that predict teratogenicity are enriched for developmentally related genes. PMID:21115113
Analyses of nanoformulated antiretroviral drug charge, size, shape and content for uptake, drug release and antiviral activities in human monocyte-derived macrophages. PMID:21108978
HIT: linking herbal active ingredients to targets. PMID:21097881
IUPHAR-DB: new receptors and tools for easy searching and visualization of pharmacological data. PMID:21087994
The Mycobacterium tuberculosis drugome and its polypharmacological implications. PMID:21079673
PROMISCUOUS: a database for network-based drug-repositioning. PMID:21071407
DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. PMID:21059682
VnD: a structure-centric database of disease-related SNPs and drugs. PMID:21051351
ASD: a comprehensive database of allosteric proteins and modulators. PMID:21051350
EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities. PMID:21051336
Recent progress in automatically extracting information from the pharmacogenomic literature. PMID:21047206
FragmentStore--a comprehensive database of fragments linking metabolites, toxic molecules and drugs. PMID:20965964
CancerResource: a comprehensive database of cancer-relevant proteins and compound interactions supported by experimental knowledge. PMID:20952398
Investigating the correlations among the chemical structures, bioactivity profiles and molecular targets of small molecules. PMID:20947527
Predicting enzyme targets for cancer drugs by profiling human metabolic reactions in NCI-60 cell lines. PMID:20932284
Molecular networks in drug discovery. PMID:20932236
Relating the shape of protein binding sites to binding affinity profiles: is there an association? PMID:20923553
Chembench: a cheminformatics workbench. PMID:20889496
DDPC: Dragon Database of Genes associated with Prostate Cancer. PMID:20880996
The Comparative Toxicogenomics Database: update 2011. PMID:20864448
Determinants of drug absorption in different ECMO circuits. PMID:20862453
A systems biology approach to identify effective cocktail drugs. PMID:20840734
Inhibition of Antiapoptotic BCL-XL, BCL-2, and MCL-1 Proteins by Small Molecule Mimetics. PMID:20838611
Lancet: a high precision medication event extraction system for clinical text. PMID:20819865
A structure-based approach for mapping adverse drug reactions to the perturbation of underlying biological pathways. PMID:20808786
Targeted Therapy Database (TTD): a model to match patient's molecular profile with current knowledge on cancer biology. PMID:20706624
Natural products as DNA methyltransferase inhibitors: a computer-aided discovery approach. PMID:20697809
Systems pharmacology. PMID:20687178
Network-based relating pharmacological and genomic spaces for drug target identification. PMID:20668676
Publishing Chinese medicine knowledge as Linked Data on the Web. PMID:20663193
Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule. PMID:20637097
Targeting breast cancer stem cells. PMID:20599450
Specific residues of the cytoplasmic domains of cardiac inward rectifier potassium channels are effective antifibrillatory targets. PMID:20585026
Radiofrequency field-induced thermal cytotoxicity in cancer cells treated with fluorescent nanoparticles. PMID:20564640
Image-based high-throughput drug screening targeting the intracellular stage of Trypanosoma cruzi, the agent of Chagas' disease. PMID:20547819
Pancreatic carcinoma cells are susceptible to noninvasive radio frequency fields after treatment with targeted gold nanoparticles. PMID:20541785
Analysis and prediction of the metabolic stability of proteins based on their sequential features, subcellular locations and interaction networks. PMID:20532046
Drug-target interaction prediction from chemical, genomic and pharmacological data in an integrated framework. PMID:20529913
Deciphering diseases and biological targets for environmental chemicals using toxicogenomics networks. PMID:20502671
Systems approaches to polypharmacology and drug discovery. PMID:20443163
PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach. PMID:20430828
Systems pharmacology of arrhythmias. PMID:20407125
Resolving anaphoras for the extraction of drug-drug interactions in pharmacological documents. PMID:20406499
Properties and identification of antibiotic drug targets. PMID:20406434
Mining connections between chemicals, proteins, and diseases extracted from Medline annotations. PMID:20348023
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining. PMID:20331846
Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds. PMID:20298516
Identifying unexpected therapeutic targets via chemical-protein interactome. PMID:20221449
Pharmacokinetics of cefotaxime and desacetylcefotaxime in infants during extracorporeal membrane oxygenation. PMID:20176908
iPHACE: integrative navigation in pharmacological space. PMID:20156991
Network-based elucidation of human disease similarities reveals common functional modules enriched for pluripotent drug targets. PMID:20140234
DIGA--a database of improved gene annotation for phytopathogens. PMID:20089203
A side effect resource to capture phenotypic effects of drugs. PMID:20087340
Structure-based and shape-complemented pharmacophore modeling for the discovery of novel checkpoint kinase 1 inhibitors. PMID:20020310
Human synthetic lethal inference as potential anti-cancer target gene detection. PMID:20015360
Recipes for the selection of experimental protein conformations for virtual screening. PMID:20000587
Alternative paths in HIV-1 targeted human signal transduction pathways. PMID:19958495
Computational prediction of essential genes in an unculturable endosymbiotic bacterium, Wolbachia of Brugia malayi. PMID:19943957
Update of TTD: Therapeutic Target Database. PMID:19933260
Identification of novel non-hydroxamate anthrax toxin lethal factor inhibitors by topomeric searching, docking and scoring, and in vitro screening. PMID:19928768
BioDrugScreen: a computational drug design resource for ranking molecules docked to the human proteome. PMID:19923229
Dynamism in gene expression across multiple studies. PMID:19920211
Improving the prediction of pharmacogenes using text-derived drug-gene relationships. PMID:19908383
T3DB: a comprehensively annotated database of common toxins and their targets. PMID:19897546
Molecular properties and CYP2D6 substrates: central nervous system therapeutics case study and pattern analysis of a substrate database. PMID:19661215
Building disease-specific drug-protein connectivity maps from molecular interaction networks and PubMed abstracts. PMID:19649302
Network analyses in systems pharmacology. PMID:19648136
Discovery: an interactive resource for the rational selection and comparison of putative drug target proteins in malaria. PMID:19642978
Harvesting candidate genes responsible for serious adverse drug reactions from a chemical-protein interactome. PMID:19629158
Tunable machine vision-based strategy for automated annotation of chemical databases. PMID:19621901
Lowering industry firewalls: pre-competitive informatics initiatives in drug discovery. PMID:19609266
Supervised prediction of drug-target interactions using bipartite local models. PMID:19605421
Hmrbase: a database of hormones and their receptors. PMID:19589147
A chemogenomics view on protein-ligand spaces. PMID:19534738
Integrating statistical predictions and experimental verifications for enhancing protein-chemical interaction predictions in virtual screening. PMID:19503826
Spatiotemporal integration of molecular and anatomical data in virtual reality using semantic mapping. PMID:19421373
Database resources in metabolomics: an overview. PMID:19418229
A kernel for open source drug discovery in tropical diseases. PMID:19381286
Generating genome-scale candidate gene lists for pharmacogenomics. PMID:19369935
A kernel for the Tropical Disease Initiative. PMID:19352362
Local and global modes of drug action in biochemical networks. PMID:19351397
JNets: exploring networks by integrating annotation. PMID:19323810
Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository. PMID:19301827
Data-driven methods to discover molecular determinants of serious adverse drug events. PMID:19177064
Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking. PMID:19090659
Chemical databases for environmental health and clinical research. PMID:18996453
IUPHAR-DB: the IUPHAR database of G protein-coupled receptors and ion channels. PMID:18948278
Combination chemical genetics. PMID:18936752
MMsINC: a large-scale chemoinformatics database. PMID:18931373
Toward a molecular understanding of the interaction of dual specificity phosphatases with substrates: insights from structure-based modeling and high throughput screening. PMID:18855677
FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects. PMID:18816385
ProteoLens: a visual analytic tool for multi-scale database-driven biological network data mining. PMID:18793469
Comparative Toxicogenomics Database: a knowledgebase and discovery tool for chemical-gene-disease networks. PMID:18782832
Accurate and interpretable computational modeling of chemical mutagenicity. PMID:18771257
Drug-therapy networks and the prediction of novel drug targets. PMID:18710588
Prediction of drug-target interaction networks from the integration of chemical and genomic spaces. PMID:18586719
Superimpose: a 3D structural superposition server. PMID:18492720
MADNet: microarray database network web server. PMID:18480121
DrugBank 4.0: shedding new light on drug metabolism PubMed citations: 772.

772 articles citing: DrugBank 4.0: shedding new light on drug metabolism

Repurposing of a human antibody-based microarray to explore conserved components of the signalome of the parasitic nematode Haemonchus contortus. PMID:35907892
Deoxythymidylate Kinase as a Promising Marker for Predicting Prognosis and Immune Cell Infiltration of Pan-cancer. PMID:35903153
Population pharmacokinetic model to generate mechanistic insights in bile acid homeostasis and drug-induced cholestasis. PMID:35876888
Flow test by the International Dysphagia Diet Standardization Initiative reveals distinct viscosity parameters of three thickening agents. PMID:35875213
SperoPredictor: An Integrated Machine Learning and Molecular Docking-Based Drug Repurposing Framework With Use Case of COVID-19. PMID:35784208
Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics. PMID:35776544
A comprehensive SARS-CoV-2-human protein-protein interactome network identifies pathobiology and host-targeting therapies for COVID-19. PMID:35677070
OncoboxPD: human 51 672 molecular pathways database with tools for activity calculating and visualization. PMID:35615022
Analysis of Multifactor-Driven Myopia Disease Modules to Guide Personalized Treatment and Drug Development. PMID:35586671
Immune-Related Biomarkers Associated with Lung Metastasis from the Colorectal Cancer Microenvironment. PMID:35576491
Machine Learning and Its Applications for Protozoal Pathogens and Protozoal Infectious Diseases. PMID:35573796
Proteogenomic characterization of 2002 human cancers reveals pan-cancer molecular subtypes and associated pathways. PMID:35562349
Integrated Network Pharmacology and Comprehensive Bioinformatics Identifying the Mechanisms and Molecular Targets of Yizhiqingxin Formula for Treatment of Comorbidity With Alzheimer's Disease and Depression. PMID:35548356
Mechanism of Jujube (Ziziphus jujuba Mill.) Fruit in the Appetite Regulation Based on Network Pharmacology and Molecular Docking Method. PMID:35480085
Prognostic Pathways Guide Drug Indications in Pan-Cancers. PMID:35372084
The emerging role of mass spectrometry-based proteomics in drug discovery. PMID:35351998
A Comprehensive View on the Quercetin Impact on Colorectal Cancer. PMID:35335239
Utilization of Polymeric Micelles as a Lucrative Platform for Efficient Brain Deposition of Olanzapine as an Antischizophrenic Drug via Intranasal Delivery. PMID:35215361
DOTA: Deep Learning Optimal Transport Approach to Advance Drug Repositioning for Alzheimer's Disease. PMID:35204697
Machine Learning Models for Predicting Liver Toxicity. PMID:35188640
The Pseudo-Natural Product Rhonin Targets RHOGDI. PMID:35170181
Sequence-based prediction of protein binding regions and drug-target interactions. PMID:35135622
Antioxidant Effects and Potential Molecular Mechanism of Action of Limonium aureum Extract Based on Systematic Network Pharmacology. PMID:35071383
Deep Learning-Assisted Repurposing of Plant Compounds for Treating Vascular Calcification: An In Silico Study with Experimental Validation. PMID:35035662
Network Pharmacology-Based Study on the Active Component and Mechanism of the Anti-Non-Invasive and Invasive Bladder Urothelial Carcinoma Effects of Zhuling Jisheng Decoction. PMID:35003325
Exploring complex and heterogeneous correlations on hypergraph for the prediction of drug-target interactions. PMID:34950907
Mining the Genome of Bacillus velezensis VB7 (CP047587) for MAMP Genes and Non-Ribosomal Peptide Synthetase Gene Clusters Conferring Antiviral and Antifungal Activity. PMID:34946111
Combining word embeddings to extract chemical and drug entities in biomedical literature. PMID:34920708
XDeathDB: a visualization platform for cell death molecular interactions. PMID:34907160
Using the Symptom Patient Similarity Network to Explore the Difference between the Chinese and Western Medicine Pathways of Ischemic Stroke and its Comorbidities. PMID:34899950
Systems biology and machine learning approaches identify drug targets in diabetic nephropathy. PMID:34873190
Network Pharmacology-Based Study on the Active Component and Mechanism of the Anti-Gastric-Cancer Effect of Herba Sarcandrae. PMID:34840695
Strategies to identify candidate repurposable drugs: COVID-19 treatment as a case example. PMID:34785660
Learning from low-rank multimodal representations for predicting disease-drug associations. PMID:34736437
Artificial Intelligence and Quantum Computing as the Next Pharma Disruptors. PMID:34731476
Severe fever with thrombocytopenia syndrome virus (SFTSV)-host interactome screen identifies viral nucleoprotein-associated host factors as potential antiviral targets. PMID:34712400
Natural products for infectious microbes and diseases: an overview of sources, compounds, and chemical diversities. PMID:34705221
Discovery, Optimization, and Clinical Application of Natural Antimicrobial Peptides. PMID:34680498
A deep learning ensemble approach to prioritize antiviral drugs against novel coronavirus SARS-CoV-2 for COVID-19 drug repurposing. PMID:34630000
Humans and machines in biomedical knowledge curation: hypertrophic cardiomyopathy molecular mechanisms' representation. PMID:34600580
Utilizing Network Pharmacology to Explore the Possible Mechanism of Coptidis Rhizoma in Kawasaki Disease. PMID:34589453
A multi-omics study delineates new molecular features and therapeutic targets for esophageal squamous cell carcinoma. PMID:34586744
A Systematic Review on the Contribution of Artificial Intelligence in the Development of Medicines for COVID-2019. PMID:34575703
The Complex Structure of the Pharmacological Drug-Disease Network. PMID:34573762
Web-Based Quantitative Structure-Activity Relationship Resources Facilitate Effective Drug Discovery. PMID:34554348
A deep-learning framework for multi-level peptide-protein interaction prediction. PMID:34526500
Candidate antiviral drugs for COVID-19 and their environmental implications: a comprehensive analysis. PMID:34510341
Identification of Targeted Proteins by Jamu Formulas for Different Efficacies Using Machine Learning Approach. PMID:34440610
Integrated Bioinformatics Analysis of DNA Methylation Biomarkers in Thyroid Cancer Based on TCGA Database. PMID:34387764
Investigating the Mechanism of Scutellariae barbata Herba in the Treatment of Colorectal Cancer by Network Pharmacology and Molecular Docking. PMID:34381520
Network Pharmacology Combined with Bioinformatics to Investigate the Mechanisms and Molecular Targets of Astragalus Radix-Panax notoginseng Herb Pair on Treating Diabetic Nephropathy. PMID:34349833
Case of multifocal glioblastoma with four fusion transcripts of ALK, FGFR2, NTRK2, and NTRK3 genes stresses the need for tumor tissue multisampling for transcriptomic analysis. PMID:34341009
Systems Pharmacology-Based Precision Therapy and Drug Combination Discovery for Breast Cancer. PMID:34298802
Representing a Heterogeneous Pharmaceutical Knowledge-Graph with Textual Information. PMID:34278204
The Role of Pulmonary Surfactants in the Treatment of Acute Respiratory Distress Syndrome in COVID-19. PMID:34267664
Role of Plant-Derived Natural Compounds in Experimental Autoimmune Encephalomyelitis: A Review of the Treatment Potential and Development Strategy. PMID:34262447
RNA-Protein Interaction Analysis of SARS-CoV-2 5' and 3' Untranslated Regions Reveals a Role of Lysosome-Associated Membrane Protein-2a during Viral Infection. PMID:34254825
Coregulation Analysis of Mechanistic Biomarkers in Autosomal Dominant Polycystic Kidney Disease. PMID:34206927
Drug-Drug Interaction Predictions via Knowledge Graph and Text Embedding: Instrument Validation Study. PMID:34185011
Target identification among known drugs by deep learning from heterogeneous networks. PMID:34123272
Drug Target Identification with Machine Learning: How to Choose Negative Examples. PMID:34066072
Ranking-Oriented Quantitative Structure-Activity Relationship Modeling Combined with Assay-Wise Data Integration. PMID:34056351
MGRL: Predicting Drug-Disease Associations Based on Multi-Graph Representation Learning. PMID:34054920
Convolutional neural networks (CNNs): concepts and applications in pharmacogenomics. PMID:34031788
Prediction of Synergistic Drug Combinations for Prostate Cancer by Transcriptomic and Network Characteristics. PMID:33986671
The peripheral and core regions of virus-host network of COVID-19. PMID:33956950
GPCR_LigandClassify.py; a rigorous machine learning classifier for GPCR targeting compounds. PMID:33947911
Deep Learning in Virtual Screening: Recent Applications and Developments. PMID:33922714
Screening of FDA-Approved Drugs Using a MERS-CoV Clinical Isolate from South Korea Identifies Potential Therapeutic Options for COVID-19. PMID:33918958
Metagenome of a polluted river reveals a reservoir of metabolic and antibiotic resistance genes. PMID:33902720
Synthetic lethality-mediated precision oncology via the tumor transcriptome. PMID:33857424
Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein. PMID:33847241
Artificial intelligence to deep learning: machine intelligence approach for drug discovery. PMID:33844136
Naegleria fowleri: Protein structures to facilitate drug discovery for the deadly, pathogenic free-living amoeba. PMID:33760815
A showcase study on personalized in silico drug response prediction based on the genetic landscape of muscle invasive bladder cancer. PMID:33712636
Cellular Fitness Phenotypes of Cancer Target Genes from Oncobiology to Cancer Therapeutics. PMID:33670680
The tumor therapy landscape of synthetic lethality. PMID:33627666
Genome announcement of Steinernema khuongi and its associated symbiont from Florida. PMID:33624756
Docking Prediction of Levodopa in the Receptor Binding Domain of Spike Protein of SARS-CoV-2. PMID:33615192
An Integrated Systems Biology Approach Identifies the Proteasome as A Critical Host Machinery for ZIKV and DENV Replication. PMID:33610792
A systems-based method to repurpose marketed therapeutics for antiviral use: a SARS-CoV-2 case study. PMID:33593923
Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein - Human ACE2 interface. PMID:33583954
Network model-based screen for FDA-approved drugs affecting cardiac fibrosis. PMID:33571402
Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics. PMID:33521440
In-silico drug repurposing study: Amprenavir, enalaprilat, and plerixafor, potential drugs for destabilizing the SARS-CoV-2 S-protein-angiotensin-converting enzyme 2 complex. PMID:33520633
In-silico network-based analysis of drugs used against COVID-19: Human well-being study. PMID:33519272
RNA dependent RNA polymerase (RdRp) as a drug target for SARS-CoV2. PMID:33491569
Determining Pharmacological Mechanisms of Chinese Incompatible Herbs Fuzi and Banxia in Chronic Obstructive Pulmonary Disease: A Systems Pharmacology-Based Study. PMID:33488748
AlzGPS: a genome-wide positioning systems platform to catalyze multi-omics for Alzheimer's drug discovery. PMID:33441136
Review on natural products databases: where to find data in 2020. PMID:33431011
Towards reproducible computational drug discovery. PMID:33430992
Learning important features from multi-view data to predict drug side effects. PMID:33430979
Exploring gene knockout strategies to identify potential drug targets using genome-scale metabolic models. PMID:33420254
MNBDR: A Module Network Based Method for Drug Repositioning. PMID:33375395
Docking Prediction of Amantadine in the Receptor Binding Domain of Spike Protein of SARS-CoV-2. PMID:33344913
New Putative Antimicrobial Candidates: In silico Design of Fish-Derived Antibacterial Peptide-Motifs. PMID:33344436
DockingApp RF: A State-of-the-Art Novel Scoring Function for Molecular Docking in a User-Friendly Interface to AutoDock Vina. PMID:33333976
Inferring Genome-Wide Interaction Networks Using the Phi-Mixing Coefficient, and Applications to Lung and Breast Cancer (Invited Paper). PMID:33313341
ncDRMarker: a computational method for identifying non-coding RNA signatures of drug resistance based on heterogeneous network. PMID:33313140
CovMulNet19, Integrating Proteins, Diseases, Drugs, and Symptoms: A Network Medicine Approach to COVID-19. PMID:33274348
Silencing KIF14 reverses acquired resistance to sorafenib in hepatocellular carcinoma. PMID:33203790
Antifungal Drug Repurposing. PMID:33203147
A Machine Learning Method for Drug Combination Prediction. PMID:33193585
A Study on the Mechanism of Milkvetch Root in the Treatment of Diabetic Nephropathy Based on Network Pharmacology. PMID:33178322
A network medicine approach to investigation and population-based validation of disease manifestations and drug repurposing for COVID-19. PMID:33156843
Towards a foundational representation of potential drug-drug interaction knowledge. PMID:33139970
Identifying the Mechanisms and Molecular Targets of Yizhiqingxin Formula on Alzheimer's Disease: Coupling Network Pharmacology with GEO Database. PMID:33116763
In silico identification of drug candidates against COVID-19. PMID:33102688
PIMD: An Integrative Approach for Drug Repositioning Using Multiple Characterization Fusion. PMID:33075523
Computational Approaches in Preclinical Studies on Drug Discovery and Development. PMID:33062633
Dynamics of a Protein Interaction Network Associated to the Aggregation of polyQ-Expanded Ataxin-1. PMID:32992839
DPDDI: a deep predictor for drug-drug interactions. PMID:32972364
iGMDR: Integrated Pharmacogenetic Resource Guide to Cancer Therapy and Research. PMID:32916316
Ensemble Learning Prediction of Drug-Target Interactions Using GIST Descriptor Extracted from PSSM-Based Evolutionary Information. PMID:32908888
Deciphering the Molecular Targets and Mechanisms of HGWD in the Treatment of Rheumatoid Arthritis via Network Pharmacology and Molecular Docking. PMID:32908565
Genomic landscape of the immune microenvironments of brain metastases in breast cancer. PMID:32867782
Systems Biology Approaches to Understanding the Human Immune System. PMID:32849587
Network Pharmacology Analysis and Experiments Validation of the Inhibitory Effect of JianPi Fu Recipe on Colorectal Cancer LoVo Cells Metastasis and Growth. PMID:32774415
Pancreatic enzyme replacement therapy for people with cystic fibrosis. PMID:32761612
Signatures of co-deregulated genes and their transcriptional regulators in colorectal cancer. PMID:32737302
Integrative Bioinformatics Approaches to Screen Potential Prognostic Immune-Related Genes and Drugs in the Cervical Cancer Microenvironment. PMID:32733542
A Network Medicine Approach to Investigation and Population-based Validation of Disease Manifestations and Drug Repurposing for COVID-19. PMID:32676577
Small Molecule Enhancers of Endosome-to-Cytosol Import Augment Anti-tumor Immunity. PMID:32668257
Virtual Screening of Human Class-A GPCRs Using Ligand Profiles Built on Multiple Ligand-Receptor Interactions. PMID:32652079
Computational Chemogenomics Drug Repositioning Strategy Enables the Discovery of Epirubicin as a New Repurposed Hit for Plasmodium falciparum and P. vivax. PMID:32601162
Building a PubMed knowledge graph. PMID:32591513
Risk of sudden cardiac arrest and ventricular arrhythmia with sulfonylureas: An experience with conceptual replication in two independent populations. PMID:32572080
CUL1-Mediated Organelle Fission Pathway Inhibits the Development of Chronic Obstructive Pulmonary Disease. PMID:32565880
Identification of important genes and drug repurposing based on clinical-centered analysis across human cancers. PMID:32555508
A Physiologically-Based Quantitative Systems Pharmacology Model of the Incretin Hormones GLP-1 and GIP and the DPP4 Inhibitor Sitagliptin. PMID:32543789
Understanding Drug Repurposing From the Perspective of Biomedical Entities and Their Evolution: Bibliographic Research Using Aspirin. PMID:32543442
Fast Identification of Possible Drug Treatment of Coronavirus Disease -19 (COVID-19) Through Computational Drug Repurposing Study. PMID:32510523
Network pharmacology to dissect the mechanisms of Yinlai Decoction for pneumonia. PMID:32493296
Document-Level Biomedical Relation Extraction Leveraging Pretrained Self-Attention Structure and Entity Replacement: Algorithm and Pretreatment Method Validation Study. PMID:32469325
Ceftaroline Cerebrospinal Fluid Penetration in the Treatment of a Ventriculopleural Shunt Infection: A Case Report. PMID:32461749
An up-to-date overview of computational polypharmacology in modern drug discovery. PMID:32452701
Methods to Enhance the Metabolic Stability of Peptide-Based PET Radiopharmaceuticals. PMID:32423178
Data science-driven analyses of drugs inducing hypertension as an adverse effect. PMID:32415493
Intrinsic Genetic and Transcriptomic Patterns Reflect Tumor Immune Subtypes Facilitating Exploring Possible Combinatory Therapy. PMID:32391377
Predicting Drug-Disease Associations via Multi-Task Learning Based on Collective Matrix Factorization. PMID:32373595
Comprehensive germline genomic profiles of children, adolescents and young adults with solid tumors. PMID:32371905
Towards the routine use of in silico screenings for drug discovery using metabolic modelling. PMID:32369553
Identification and ranking of important bio-elements in drug-drug interaction by Market Basket Analysis. PMID:32363153
A Modified Skip-Gram Algorithm for Extracting Drug-Drug Interactions from AERS Reports. PMID:32351611
Gene-Wise Burden of Coding Variants Correlates to Noncoding Pharmacogenetic Risk Variants. PMID:32349395
Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study. PMID:32315171
Drug repositioning: computational approaches and research examples classified according to the evidence level. PMID:32309593
Identifying Small Molecule-miRNA Associations Based on Credible Negative Sample Selection and Random Walk. PMID:32258003
Cell death and survival due to cytotoxic exposure modelled as a two-state Ising system. PMID:32257323
Constructing fine-grained entity recognition corpora based on clinical records of traditional Chinese medicine. PMID:32252745
Network-based drug repurposing for novel coronavirus 2019-nCoV/SARS-CoV-2. PMID:32194980
Identification of amitriptyline HCl, flavin adenine dinucleotide, azacitidine and calcitriol as repurposing drugs for influenza A H5N1 virus-induced lung injury. PMID:32176725
Machine learning prediction of oncology drug targets based on protein and network properties. PMID:32171238
Crystal structure analysis of ethyl 3-(4-chloro-phen-yl)-1,6-dimethyl-4-methyl-sulfanyl-1H-pyrazolo[3,4-b]pyridine-5-carboxyl-ate. PMID:32148891
Identifying Novel ATX Inhibitors via Combinatory Virtual Screening Using Crystallography-Derived Pharmacophore Modelling, Docking Study, and QSAR Analysis. PMID:32131468
ChEMBL-Likeness Score and Database GDBChEMBL. PMID:32117874
Dawn of a New RAMPage. PMID:32115276
Towards a Treatment for Gulf War Illness: A Consensus Docking Approach. PMID:32074351
Predict New Therapeutic Drugs for Hepatocellular Carcinoma Based on Gene Mutation and Expression. PMID:32047745
Principle and design of pseudo-natural products. PMID:32015480
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. PMID:32002781
SPVec: A Word2vec-Inspired Feature Representation Method for Drug-Target Interaction Prediction. PMID:31998687
Exploring genetic targets of psoriasis using genome wide association studies (GWAS) for drug repurposing. PMID:31988837
Patient similarity by joint matrix trifactorization to identify subgroups in acute myeloid leukemia. PMID:31984320
Network-based prediction of drug-target interactions using an arbitrary-order proximity embedded deep forest. PMID:31971579
Machine learning approaches and databases for prediction of drug-target interaction: a survey paper. PMID:31950972
Repurposing Potential of Riluzole as an ITAF Inhibitor in mTOR Therapy Resistant Glioblastoma. PMID:31948038
Development and Challenges of Antimicrobial Peptides for Therapeutic Applications. PMID:31941022
Whole Genome Sequencing and Comparative Genomics of Two Nematicidal Bacillus Strains Reveals a Wide Range of Possible Virulence Factors. PMID:31919110
Over-expression of EGFR regulated by RARA contributes to 5-FU resistance in colon cancer. PMID:31896739
Old drug repositioning and new drug discovery through similarity learning from drug-target joint feature spaces. PMID:31881829
DDIGIP: predicting drug-drug interactions based on Gaussian interaction profile kernels. PMID:31874609
System level characterization of small molecule drugs and their affected long noncoding RNAs. PMID:31852840
Evaluation of knowledge graph embedding approaches for drug-drug interaction prediction in realistic settings. PMID:31852427
Functional network analysis of gene-phenotype connectivity based on pioglitazone. PMID:31798704
Analysing non-synonymous mutations in XDR and MDR tuberculosis drugs. PMID:31788566
Systematically Prioritizing Candidates in Genome-Based Drug Repurposing. PMID:31769998
Identifying novel sphingosine kinase 1 inhibitors as therapeutics against breast cancer. PMID:31752564
A Bayesian machine learning approach for drug target identification using diverse data types. PMID:31745082
Fast Screening of Inhibitor Binding/Unbinding Using Novel Software Tool CaverDock. PMID:31737596
Quantitative Proteome Landscape of the NCI-60 Cancer Cell Lines. PMID:31733513
HisgAtlas 1.0: a human immunosuppression gene database. PMID:31725860
A Cell-Free Approach Based on Phospholipid Characterization for Determination of the Cell Specific Unbound Drug Fraction (fu,cell). PMID:31701258
LINCS Data Portal 2.0: next generation access point for perturbation-response signatures. PMID:31701147
Extracellular binding of indinavir to matrix metalloproteinase-2 and the alpha-7-nicotinic acetylcholine receptor: implications for use in cancer treatment. PMID:31687607
Network Pharmacology Reveals the Molecular Mechanism of Cuyuxunxi Prescription in Promoting Wound Healing in Patients with Anal Fistula. PMID:31636684
Molecular Phenotyping and Genomic Characterization of a Novel Neuroactive Bacterium Strain, Lactobacillus murinus HU-1. PMID:31636567
Elucidation of the Mechanisms and Molecular Targets of Yiqi Shexue Formula for Treatment of Primary Immune Thrombocytopenia Based on Network Pharmacology. PMID:31632275
A Physiology-Based Model of Human Bile Acid Metabolism for Predicting Bile Acid Tissue Levels After Drug Administration in Healthy Subjects and BRIC Type 2 Patients. PMID:31611804
Association study identified biologically relevant receptor genes with synergistic functions in celiac disease. PMID:31554915
Network-based method for drug target discovery at the isoform level. PMID:31554914
Erxian Decoction Attenuates TNF-α Induced Osteoblast Apoptosis by Modulating the Akt/Nrf2/HO-1 Signaling Pathway. PMID:31551787
Drug repurposing for breast cancer therapy: Old weapon for new battle. PMID:31550502
Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity. PMID:31541145
New insights on human essential genes based on integrated analysis and the construction of the HEGIAP web-based platform. PMID:31504171
Synthesis of Indomorphan Pseudo-Natural Product Inhibitors of Glucose Transporters GLUT-1 and -3. PMID:31469221
Looking beyond the hype: Applied AI and machine learning in translational medicine. PMID:31466916
In silico Guided Drug Repurposing: Discovery of New Competitive and Non-competitive Inhibitors of Falcipain-2. PMID:31448257
Integrative transcriptome imputation reveals tissue-specific and shared biological mechanisms mediating susceptibility to complex traits. PMID:31444360
NERChem: adapting NERBio to chemical patents via full-token features and named entity feature with chemical sub-class composition. PMID:31414701
ETM-DB: integrated Ethiopian traditional herbal medicine and phytochemicals database. PMID:31412866
Network Pharmacology Identifies the Mechanisms of Action of Shaoyao Gancao Decoction in the Treatment of Osteoarthritis. PMID:31409761
Artificial Intelligence for Drug Toxicity and Safety. PMID:31383376
Comparison of Target Features for Predicting Drug-Target Interactions by Deep Neural Network Based on Large-Scale Drug-Induced Transcriptome Data. PMID:31382356
A genome-wide positioning systems network algorithm for in silico drug repurposing. PMID:31375661
Visualization of drug target interactions in the contexts of pathways and networks with ReactomeFIViz. PMID:31372215
Combined Ensemble Docking and Machine Learning in Identification of Therapeutic Agents with Potential Inhibitory Effect on Human CES1. PMID:31362390
Beyond Synthetic Lethality: Charting the Landscape of Pairwise Gene Expression States Associated with Survival in Cancer. PMID:31340155
Design, Synthesis, and Phenotypic Profiling of Pyrano-Furo-Pyridone Pseudo Natural Products. PMID:31339620
In silico comparative molecular docking analysis and analysis of the anti-inflammatory mechanisms of action of tanshinone from Salvia miltiorrhiza. PMID:31316608
Ellagic acid exerts antitumor effects via the PI3K signaling pathway in endometrial cancer. PMID:31293633
Use of big data in drug development for precision medicine: an update. PMID:31286058
OCTANE: Oncology Clinical Trial Annotation Engine. PMID:31265323
PerMM: A Web Tool and Database for Analysis of Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. PMID:31259547
Interoperable chemical structure search service. PMID:31254167
Drug Repurposing for Paracoccidioidomycosis Through a Computational Chemogenomics Framework. PMID:31244810
Improved Classification of Blood-Brain-Barrier Drugs Using Deep Learning. PMID:31217424
Impact of Intracellular Concentrations on Metabolic Drug-Drug Interaction Studies. PMID:31214810
Natural Product Target Network Reveals Potential for Cancer Combination Therapies. PMID:31214023
DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences. PMID:31199797
Systems Chemical Genetics-Based Drug Discovery: Prioritizing Agents Targeting Multiple/Reliable Disease-Associated Genes as Drug Candidates. PMID:31191604
The human gut chemical landscape predicts microbe-mediated biotransformation of foods and drugs. PMID:31184303
Bioinformatics analysis of the regulatory lncRNA‑miRNA‑mRNA network and drug prediction in patients with hypertrophic cardiomyopathy. PMID:31180540
Pan-cancer analysis identifies telomerase-associated signatures and cancer subtypes. PMID:31179925
Computational Identification of Novel Kir6 Channel Inhibitors. PMID:31178728
Investigating the dysfunctional pathogenesis of Wilms' tumor through a multidimensional integration strategy. PMID:31157257
Identifying and targeting cancer-specific metabolism with network-based drug target prediction. PMID:31126892
deepDR: a network-based deep learning approach to in silico drug repositioning. PMID:31116390
Computational analysis of data from a genome-wide screening identifies new PARP1 functional interactors as potential therapeutic targets. PMID:31105872
Perturbational Gene-Expression Signatures for Combinatorial Drug Discovery. PMID:31102995
DigChem: Identification of disease-gene-chemical relationships from Medline abstracts. PMID:31091224
An Ensemble Strategy to Predict Prognosis in Ovarian Cancer Based on Gene Modules. PMID:31068972
Disruption of podocyte cytoskeletal biomechanics by dasatinib leads to nephrotoxicity. PMID:31053734
Mapping the Azolog Space Enables the Optical Control of New Biological Targets. PMID:31041380
ClinOmicsTrailbc: a visual analytics tool for breast cancer treatment stratification. PMID:31038669
Navigating in vitro bioactivity data by investigating available resources using model compounds. PMID:31036807
Prevention of Deficit in Neuropsychiatric Disorders through Monitoring of Arsenic and Its Derivatives as Well as Through Bioinformatics and Cheminformatics. PMID:31013686
A Bayesian framework that integrates multi-omics data and gene networks predicts risk genes from schizophrenia GWAS data. PMID:30988527
Multistep Synthesis of 1,2,4-Oxadiazoles via DNA-Conjugated Aryl Nitrile Substrates. PMID:30964278
Detecting drug communities and predicting comprehensive drug-drug interactions via balance regularized semi-nonnegative matrix factorization. PMID:30963300
On building a diabetes centric knowledge base via mining the web. PMID:30961582
The Importance of the Knee Joint Meniscal Fibrocartilages as Stabilizing Weight Bearing Structures Providing Global Protection to Human Knee-Joint Tissues. PMID:30959928
Network-based characterization of drug-protein interaction signatures with a space-efficient approach. PMID:30953486
Phenotypes associated with genes encoding drug targets are predictive of clinical trial side effects. PMID:30952858
Timing of first-in-child trials of FDA-approved oncology drugs. PMID:30928805
Prediction of drug-disease associations based on ensemble meta paths and singular value decomposition. PMID:30925858
Examining Socioeconomic and Computational Aspects of Vaccine Pharmacovigilance. PMID:30911546
Adverse Event Circumstances and the Case of Drug Interactions. PMID:30893930
RMut: R package for a Boolean sensitivity analysis against various types of mutations. PMID:30889216
Long Noncoding RNA and Protein Interactions: From Experimental Results to Computational Models Based on Network Methods. PMID:30875752
Network-based prediction of drug combinations. PMID:30867426
Precision drug repurposing via convergent eQTL-based molecules and pathway targeting independent disease-associated polymorphisms. PMID:30864332
A new computational drug repurposing method using established disease-drug pair knowledge. PMID:30840053
Identification of Cancer Hallmarks Based on the Gene Co-expression Networks of Seven Cancers. PMID:30838028
CSgator: an integrated web platform for compound set analysis. PMID:30830479
Identifying Windows of Susceptibility by Temporal Gene Analysis. PMID:30809014
Computational Drug Repositioning for Gastric Cancer using Reversal Gene Expression Profiles. PMID:30804389
Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library. PMID:30785281
PheWAS-Based Systems Genetics Methods for Anti-Breast Cancer Drug Discovery. PMID:30781719
Identifying cancer prognostic modules by module network analysis. PMID:30777030
A Platform of Synthetic Lethal Gene Interaction Networks Reveals that the GNAQ Uveal Melanoma Oncogene Controls the Hippo Pathway through FAK. PMID:30773340
Driver network as a biomarker: systematic integration and network modeling of multi-omics data to derive driver signaling pathways for drug combination prediction. PMID:30768150
Enhanced taxonomy annotation of antiviral activity data from ChEMBL. PMID:30753475
Interaction of rs316019 variants of SLC22A2 with metformin and other drugs- an in silico analysis. PMID:30733798
Pathway Based Analysis of Mutation Data Is Efficient for Scoring Target Cancer Drugs. PMID:30728774
Inverse similarity and reliable negative samples for drug side-effect prediction. PMID:30717666
Deep Learning-Based Prediction of Drug-Induced Cardiotoxicity. PMID:30715873
Automatic identification of relevant chemical compounds from patents. PMID:30698776
Selective Estrogen Receptor Modulators Enhance CNS Remyelination Independent of Estrogen Receptors. PMID:30696729
Discovery of atorvastatin as a tetramer stabilizer of nuclear receptor RXRα through structure-based virtual screening. PMID:30665035
INSIdE NANO: a systems biology framework to contextualize the mechanism-of-action of engineered nanomaterials. PMID:30655578
Predicting responses to platin chemotherapy agents with biochemically-inspired machine learning. PMID:30652029
Biological Interpretation of Complex Genomic Data. PMID:30649721
Canvass: A Crowd-Sourced, Natural-Product Screening Library for Exploring Biological Space. PMID:30648156
Using the drug-protein interactome to identify anti-ageing compounds for humans. PMID:30625143
Hydroxychloroquine Inhibits Zika Virus NS2B-NS3 Protease. PMID:30613818
Optimization of a laccase-mediator system with natural redox-mediating compounds for pesticide removal. PMID:30607853
Computational prediction of plasma protein binding of cyclic peptides from small molecule experimental data using sparse modeling techniques. PMID:30598072
Predicting adverse drug reactions of combined medication from heterogeneous pharmacologic databases. PMID:30598065
In silico repositioning of approved drugs against Schistosoma mansoni energy metabolism targets. PMID:30596650
MDAD: A Special Resource for Microbe-Drug Associations. PMID:30581775
Identifying Potential Ageing-Modulating Drugs In Silico. PMID:30581056
Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods. PMID:30577601
Meta-analysis of Immunochip data of four autoimmune diseases reveals novel single-disease and cross-phenotype associations. PMID:30572963
Drug Repurposing for Japanese Encephalitis Virus Infection by Systems Biology Methods. PMID:30567313
Development and Testing of Druglike Screening Libraries. PMID:30563329
Statistical principle-based approach for gene and protein related object recognition. PMID:30560325
Comparison of efficacy of SHENQI compound and rosiglitazone in the treatment of diabetic vasculopathy analyzing multi-factor mediated disease-causing modules. PMID:30521536
Toward Learned Chemical Perception of Force Field Typing Rules. PMID:30512951
Network Pharmacology to Unveil the Biological Basis of Health-Strengthening Herbal Medicine in Cancer Treatment. PMID:30469422
TMFUF: a triple matrix factorization-based unified framework for predicting comprehensive drug-drug interactions of new drugs. PMID:30453924
A Drug-Side Effect Context-Sensitive Network approach for drug target prediction. PMID:30428013
A Network Pharmacology Approach to Uncover the Molecular Mechanisms of Herbal Formula Ban-Xia-Xie-Xin-Tang. PMID:30410554
Association of Autism Spectrum Disorder With Prenatal Exposure to Medication Affecting Neurotransmitter Systems. PMID:30383108
qPhos: a database of protein phosphorylation dynamics in humans. PMID:30380102
Using a Consensus Docking Approach to Predict Adverse Drug Reactions in Combination Drug Therapies for Gulf War Illness. PMID:30373189
Quantitative and systems pharmacology 4. Network-based analysis of drug pleiotropy on coronary artery disease. PMID:30359818
Expression-based drug screening of neural progenitor cells from individuals with schizophrenia. PMID:30356048
A combined computational and experimental approach reveals the structure of a C/EBPβ-Spi1 interaction required for IL1B gene transcription. PMID:30355733
Escaping Atom Types in Force Fields Using Direct Chemical Perception. PMID:30351006
Rationalizing Secondary Pharmacology Screening Using Human Genetic and Pharmacological Evidence. PMID:30346593
Computational Insight Into Vitamin K1 ω-Hydroxylation by Cytochrome P450 4F2. PMID:30319412
Ten quick tips for getting the most scientific value out of numerical data. PMID:30307934
Humanization of Antibodies using a Statistical Inference Approach. PMID:30287940
Efficient multi-task chemogenomics for drug specificity prediction. PMID:30286165
Deep learning-based transcriptome data classification for drug-target interaction prediction. PMID:30255785
In silico Prioritization of Transporter-Drug Relationships From Drug Sensitivity Screens. PMID:30245630
Identification of Missing Carbon Fixation Enzymes as Potential Drug Targets in Mycobacterium Tuberculosis. PMID:30218604
Proteomics, Post-translational Modifications, and Integrative Analyses Reveal Molecular Heterogeneity within Medulloblastoma Subgroups. PMID:30205044
In silico fragment-mapping method: a new tool for fragment-based/structure-based drug discovery. PMID:30196523
Prediction of Novel Drugs and Diseases for Hepatocellular Carcinoma Based on Multi-Source Simulated Annealing Based Random Walk. PMID:30173379
Drug Gene Budger (DGB): an application for ranking drugs to modulate a specific gene based on transcriptomic signatures. PMID:30169739
Large-scale in silico identification of drugs exerting sex-specific effects in the heart. PMID:30157868
Discovery of cationic nonribosomal peptides as Gram-negative antibiotics through global genome mining. PMID:30115920
Genome-wide mapping of plasma protein QTLs identifies putatively causal genes and pathways for cardiovascular disease. PMID:30111768
Annotation and detection of drug effects in text for pharmacovigilance. PMID:30105604
Discovery of nonnucleoside inhibitors of polymerase from infectious pancreatic necrosis virus (IPNV). PMID:30104863
Computational resources associating diseases with genotypes, phenotypes and exposures. PMID:30102366
Discovering Health Benefits of Phytochemicals with Integrated Analysis of the Molecular Network, Chemical Properties and Ethnopharmacological Evidence. PMID:30096807
Recent applications of deep learning and machine intelligence on in silico drug discovery: methods, tools and databases. PMID:30084866
Phenotype-oriented network analysis for discovering pharmacological effects of natural compounds. PMID:30076354
NetControl4BioMed: a pipeline for biomedical data acquisition and analysis of network controllability. PMID:30066633
Pan-Cancer Analysis Reveals the Functional Importance of Protein Lysine Modification in Cancer Development. PMID:30065750
Metabolic Network-Based Identification and Prioritization of Anticancer Targets Based on Expression Data in Hepatocellular Carcinoma. PMID:30065658
Tissue-specific Network Analysis of Genetic Variants Associated with Coronary Artery Disease. PMID:30065343
PharmacoDB: an integrative database for mining in vitro anticancer drug screening studies. PMID:30053271
Development of a Nanostructured Platform for Identifying HER2-Heterogeneity of Breast Cancer Cells by Surface-Enhanced Raman Scattering. PMID:30036967
DrugMetab: An Integrated Machine Learning and Lexicon Mapping Named Entity Recognition Method for Drug Metabolite. PMID:30033622
Network-based approach to prediction and population-based validation of in silico drug repurposing. PMID:30002366
OpenPVSignal: Advancing Information Search, Sharing and Reuse on Pharmacovigilance Signals via FAIR Principles and Semantic Web Technologies. PMID:29997499
ChemDIS-Mixture: an online tool for analyzing potential interaction effects of chemical mixtures. PMID:29968796
Molecular basis of atypicality of bupropion inferred from its receptor engagement in nervous system tissues. PMID:29961917
Gene expression-based drug repurposing to target aging. PMID:29959820
Prioritizing network communities. PMID:29959323
Systems-Based Interactome Analysis for Hematopoiesis Effect of Angelicae sinensis Radix: Regulated Network of Cell Proliferation towards Hemopoiesis. PMID:29943236
DeCoST: A New Approach in Drug Repurposing From Control System Theory. PMID:29922160
Predicting drug-disease associations by using similarity constrained matrix factorization. PMID:29914348
Identification of drug-target interaction by a random walk with restart method on an interactome network. PMID:29897326
In silico prediction of potential chemical reactions mediated by human enzymes. PMID:29897324
A systematic approach to identify therapeutic effects of natural products based on human metabolite information. PMID:29897322
Cancer Drug Response Profile scan (CDRscan): A Deep Learning Model That Predicts Drug Effectiveness from Cancer Genomic Signature. PMID:29891981
Cascade Ligand- and Structure-Based Virtual Screening to Identify New Trypanocidal Compounds Inhibiting Putrescine Uptake. PMID:29888213
Exploring the Potential of Direct-To-Consumer Genomic Test Data for Predicting Adverse Drug Events. PMID:29888082
A Computational Approach for Prioritizing Selection of Therapies Targeting Drug Resistant Variation in Anaplastic Lymphoma Kinase. PMID:29888064
Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds. PMID:29868550
Trends of Clinical Trials for Drug Development in Rare Diseases. PMID:29866013
Induction of anaplastic lymphoma kinase (ALK) as a novel mechanism of EGFR inhibitor resistance in head and neck squamous cell carcinoma patient-derived models. PMID:29856687
Drug repositioning for prostate cancer: using a data-driven approach to gain new insights. PMID:29854243
In silico design of novel proton-pump inhibitors with reduced adverse effects. PMID:29845582
Exploration of the molecular mechanisms of cervical cancer based on mRNA expression profiles and predicted microRNA interactions. PMID:29805632
The Cellosaurus, a Cell-Line Knowledge Resource. PMID:29805321
Exploring drug space with ChemMaps.com. PMID:29790904
Pharmacophore modeling for identification of anti-IGF-1R drugs and in-vitro validation of fulvestrant as a potential inhibitor. PMID:29787591
RepTB: a gene ontology based drug repurposing approach for tuberculosis. PMID:29785561
The impact of pharmacokinetic gene profiles across human cancers. PMID:29783934
VAReporter: variant reporter for cancer research of massive parallel sequencing. PMID:29764369
How to Achieve Better Results Using PASS-Based Virtual Screening: Case Study for Kinase Inhibitors. PMID:29755970
Epigenome-Wide Association Study of Soluble Tumor Necrosis Factor Receptor 2 Levels in the Framingham Heart Study. PMID:29740313
Predicting potential drug-drug interactions on topological and semantic similarity features using statistical learning. PMID:29738537
In Silico Pharmacoepidemiologic Evaluation of Drug-Induced Cardiovascular Complications Using Combined Classifiers. PMID:29712429
A side-effect free method for identifying cancer drug targets. PMID:29703908
Comparative systems analysis of the secretome of the opportunistic pathogen Aspergillus fumigatus and other Aspergillus species. PMID:29700415
dbDEPC 3.0: the database of differentially expressed proteins in human cancer with multi-level annotation and drug indication. PMID:29688359
Community-driven roadmap for integrated disease maps. PMID:29688273
Computational Prediction and Analysis of Associations between Small Molecules and Binding-Associated S-Nitrosylation Sites. PMID:29671802
Predicting and understanding comprehensive drug-drug interactions via semi-nonnegative matrix factorization. PMID:29671393
The Importance of Medicinal Chemistry Knowledge in the Clinical Pharmacist's Education. PMID:29606703
Facilitating Anti-Cancer Combinatorial Drug Discovery by Targeting Epistatic Disease Genes. PMID:29570606
In silico drug combination discovery for personalized cancer therapy. PMID:29560824
Extensive impact of non-antibiotic drugs on human gut bacteria. PMID:29555994
Relationship between Deleterious Variation, Genomic Autozygosity, and Disease Risk: Insights from The 1000 Genomes Project. PMID:29551419
Rare variants in drug target genes contributing to complex diseases, phenome-wide. PMID:29545597
A Genome-Wide Search for Gene-Environment Effects in Isolated Cleft Lip with or without Cleft Palate Triads Points to an Interaction between Maternal Periconceptional Vitamin Use and Variants in ESRRG. PMID:29535761
IMPPAT: A curated database of Indian Medicinal Plants, Phytochemistry And Therapeutics. PMID:29531263
Integration of genome-scale metabolic networks into whole-body PBPK models shows phenotype-specific cases of drug-induced metabolic perturbation. PMID:29507756
Exploring the Viral Channel KcvPBCV-1 Function via Computation. PMID:29476260
Inferences of individual drug responses across diverse cancer types using a novel competing endogenous RNA network. PMID:29464864
Exploring the chemical space of peptides for drug discovery: a focus on linear and cyclic penta-peptides. PMID:29446006
Comparative Safety of Sulfonylureas and the Risk of Sudden Cardiac Arrest and Ventricular Arrhythmia. PMID:29437823
Acquired resistance to tyrosine kinase inhibitors may be linked with the decreased sensitivity to X-ray irradiation. PMID:29435166
Identification of metabolism-associated genes and pathways involved in different stages of clear cell renal cell carcinoma. PMID:29434939
Global view of a drug-sensitivity gene network. PMID:29423044
Inborn errors of metabolism and the human interactome: a systems medicine approach. PMID:29404805
Integrated Modules Analysis to Explore the Molecular Mechanisms of Phlegm-Stasis Cementation Syndrome with Ischemic Heart Disease. PMID:29403392
A Landscape of Metabolic Variation across Tumor Types. PMID:29396322
Atropisomerism in medicinal chemistry: challenges and opportunities. PMID:29380622
Method to generate highly stable D-amino acid analogs of bioactive helical peptides using a mirror image of the entire PDB. PMID:29378946
Systematic identification of latent disease-gene associations from PubMed articles. PMID:29373609
Drug drug interaction extraction from the literature using a recursive neural network. PMID:29373599
In silico profiling of systemic effects of drugs to predict unexpected interactions. PMID:29371651
LIVIVO - the Vertical Search Engine for Life Sciences. PMID:29368755
Deep learning of mutation-gene-drug relations from the literature. PMID:29368597
A novel algorithm for finding optimal driver nodes to target control complex networks and its applications for drug targets identification. PMID:29363426
Network perturbation analysis of gene transcriptional profiles reveals protein targets and mechanism of action of drugs and influenza A viral infection. PMID:29325153
Investigation and identification of functional post-translational modification sites associated with drug binding and protein-protein interactions. PMID:29322920
Biotea: semantics for Pubmed Central. PMID:29312824
Systematic Identification of Lysine 2-hydroxyisobutyrylated Proteins in Proteus mirabilis. PMID:29298837
An automatic approach for constructing a knowledge base of symptoms in Chinese. PMID:29297414
A unified frame of predicting side effects of drugs by using linear neighborhood similarity. PMID:29297371
Exploration of charge states of balanol analogues acting as ATP-competitive inhibitors in kinases. PMID:29297286
Genetic variation in human drug-related genes. PMID:29273096
Enhancing the Promise of Drug Repositioning through Genetics. PMID:29270124
Econazole nitrate inhibits PI3K activity and promotes apoptosis in lung cancer cells. PMID:29269744
Co-expression Network Approach Reveals Functional Similarities among Diseases Affecting Human Skeletal Muscle. PMID:29249983
Pharmacogenomics of GPCR Drug Targets. PMID:29249361
Structure-based prediction of ligand-protein interactions on a genome-wide scale. PMID:29229851
DLREFD: a database providing associations of long non-coding RNAs, environmental factors and phenotypes. PMID:29220470
NRDTD: a database for clinically or experimentally supported non-coding RNAs and drug targets associations. PMID:29220444
NutriChem 2.0: exploring the effect of plant-based foods on human health and drug efficacy. PMID:29220436
TIBLE: a web-based, freely accessible resource for small-molecule binding data for mycobacterial species. PMID:29220433
Predicting new indications of compounds with a network pharmacology approach: Liuwei Dihuang Wan as a case study. PMID:29212201
Chemoinformatics: a perspective from an academic setting in Latin America. PMID:29204824
Translational Biomedical Informatics and Pharmacometrics Approaches in the Drug Interactions Research. PMID:29193890
Drug-Target Interaction Prediction through Label Propagation with Linear Neighborhood Information. PMID:29186828
Knowledge graph prediction of unknown adverse drug reactions and validation in electronic health records. PMID:29180758
Uncovering the relationship and mechanisms of Tartary buckwheat (Fagopyrum tataricum) and Type II diabetes, hypertension, and hyperlipidemia using a network pharmacology approach. PMID:29177114
Chemometric and high-resolution mass spectrometry tools for the characterization and comparison of raw and treated wastewater samples of a pilot plant on the SIPIBEL site. PMID:29170926
miRDDCR: a miRNA-based method to comprehensively infer drug-disease causal relationships. PMID:29162848
Clinical information extraction applications: A literature review. PMID:29162496
DGIdb 3.0: a redesign and expansion of the drug-gene interaction database. PMID:29156001
Functional network analysis of gene-phenotype connectivity associated with temozolomide. PMID:29152101
The IUPHAR/BPS Guide to PHARMACOLOGY in 2018: updates and expansion to encompass the new guide to IMMUNOPHARMACOLOGY. PMID:29149325
The NDE1 genomic locus can affect treatment of psychiatric illness through gene expression changes related to microRNA-484. PMID:29142105
ECOdrug: a database connecting drugs and conservation of their targets across species. PMID:29140522
Therapeutic target database update 2018: enriched resource for facilitating bench-to-clinic research of targeted therapeutics. PMID:29140520
HMDB 4.0: the human metabolome database for 2018. PMID:29140435
MultitaskProtDB-II: an update of a database of multitasking/moonlighting proteins. PMID:29136215
ActiveDriverDB: human disease mutations and genome variation in post-translational modification sites of proteins. PMID:29126202
PDBe: towards reusable data delivery infrastructure at protein data bank in Europe. PMID:29126160
DrugBank 5.0: a major update to the DrugBank database for 2018. PMID:29126136
Palpitations and Asthenia Associated with Venlafaxine in a CYP2D6 Poor Metabolizer and CYP2C19 Intermediate Metabolizer. PMID:29123929
iUUCD 2.0: an update with rich annotations for ubiquitin and ubiquitin-like conjugations. PMID:29106644
NPASS: natural product activity and species source database for natural product research, discovery and tool development. PMID:29106619
Structure-Based Design and Discovery of New M2 Receptor Agonists. PMID:29094937
Quantitative and Systems Pharmacology 3. Network-Based Identification of New Targets for Natural Products Enables Potential Uses in Aging-Associated Disorders. PMID:29093681
Framework and resource for more than 11,000 gene-transcript-protein-reaction associations in human metabolism. PMID:29078384
Overcoming Obstacles to Drug Repositioning in Japan. PMID:29075191
Trends in GPCR drug discovery: new agents, targets and indications. PMID:29075003
Dissecting the Underlying Pharmaceutical Mechanism of Chinese Traditional Medicine Yun-Pi-Yi-Shen-Tong-Du-Tang Acting on Ankylosing Spondylitis through Systems Biology Approaches. PMID:29044146
CR2Cancer: a database for chromatin regulators in human cancer. PMID:29036683
TissGDB: tissue-specific gene database in cancer. PMID:29036590
Extracting Drug-Drug Interactions with Word and Character-Level Recurrent Neural Networks. PMID:29034375
Designing Dietary Recommendations Using System Level Interactomics Analysis and Network-Based Inference. PMID:29033850
Systematic, network-based characterization of therapeutic target inhibitors. PMID:29023443
Osteoarthritis year in review 2017: genetics and epigenetics. PMID:28989115
A systematic analysis of FDA-approved anticancer drugs. PMID:28984210
Correlating Chemical Sensitivity with Low Level Activation of Mechanotransduction Pathways in Hematologic Malignancies. PMID:28966993
Evidence-Based Precision Oncology with the Cancer Targetome. PMID:28964549
Quantitative and Systems Pharmacology. 1. In Silico Prediction of Drug-Target Interactions of Natural Products Enables New Targeted Cancer Therapy. PMID:28956927
Network Analysis of Drug-target Interactions: A Study on FDA-approved New Molecular Entities Between 2000 to 2015. PMID:28947756
Spatial distribution of disease-associated variants in three-dimensional structures of protein complexes. PMID:28945216
Systematic integration of biomedical knowledge prioritizes drugs for repurposing. PMID:28936969
MediSyn: uncertainty-aware visualization of multiple biomedical datasets to support drug treatment selection. PMID:28929971
Large-scale cross-species chemogenomic platform proposes a new drug discovery strategy of veterinary drug from herbal medicines. PMID:28915268
Is systems pharmacology ready to impact upon therapy development? A study on the cholesterol biosynthesis pathway. PMID:28910500
Antibiotic Distribution into Cerebrospinal Fluid: Can Dosing Safely Account for Drug and Disease Factors in the Treatment of Ventriculostomy-Associated Infections? PMID:28905331
Exploring the Human-Nipah Virus Protein-Protein Interactome. PMID:28904190
Molecular modeling and structure-based drug discovery approach reveals protein kinases as off-targets for novel anticancer drug RH1. PMID:28879492
PDBsum: Structural summaries of PDB entries. PMID:28875543
Identification of new susceptibility loci for type 2 diabetes and shared etiological pathways with coronary heart disease. PMID:28869590
Proliferation inhibition of cisplatin-resistant ovarian cancer cells using drugs screened by integrating a metabolic model and transcriptomic data. PMID:28868622
Uncover the Underlying Mechanism of Drug-Induced Myopathy by Using Systems Biology Approaches. PMID:28831389
Integrative epigenomics, transcriptomics and proteomics of patient chondrocytes reveal genes and pathways involved in osteoarthritis. PMID:28827734
An Ameliorated Prediction of Drug-Target Interactions Based on Multi-Scale Discrete Wavelet Transform and Network Features. PMID:28813000
Screening drug-target interactions with positive-unlabeled learning. PMID:28808275
In silico structure-based approaches to discover protein-protein interaction-targeting drugs. PMID:28802714
Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets. PMID:28786378
Discovery of novel therapeutic properties of drugs from transcriptional responses based on multi-label classification. PMID:28769090
THPdb: Database of FDA-approved peptide and protein therapeutics. PMID:28759605
Thermoresponsive Elastin-b-Collagen-Like Peptide Bioconjugate Nanovesicles for Targeted Drug Delivery to Collagen-Containing Matrices. PMID:28719196
Computational discovery and experimental verification of tyrosine kinase inhibitor pazopanib for the reversal of memory and cognitive deficits in rat model neurodegeneration. PMID:28706670
A simple mathematical approach to the analysis of polypharmacology and polyspecificity data. PMID:28690829
Entering the 'big data' era in medicinal chemistry: molecular promiscuity analysis revisited. PMID:28670471
Effect of contaminants of emerging concern on liver mitochondrial function in Chinook salmon. PMID:28668760
Metabolite profiling in identifying metabolic biomarkers in older people with late-onset type 2 diabetes mellitus. PMID:28663594
Drug Repurposing by Simulating Flow Through Protein-Protein Interaction Networks. PMID:28643328
Drug repurposing for aging research using model organisms. PMID:28620943
Prediction models for drug-induced hepatotoxicity by using weighted molecular fingerprints. PMID:28617228
Identifying prognostic signature in ovarian cancer using DirGenerank. PMID:28615526
Deficiency of TYROBP, an adapter protein for TREM2 and CR3 receptors, is neuroprotective in a mouse model of early Alzheimer's pathology. PMID:28612290
BioM2MetDisease: a manually curated database for associations between microRNAs, metabolites, small molecules and metabolic diseases. PMID:28605773
Large-Scale Prediction of Drug-Target Interaction: a Data-Centric Review. PMID:28577120
Network analysis of the genomic basis of the placebo effect. PMID:28570268
DrugSig: A resource for computational drug repositioning utilizing gene expression signatures. PMID:28562632
Molecular fingerprinting of principal neurons in the rodent hippocampus: A neuroinformatics approach. PMID:28549853
Large scale meta-analysis characterizes genetic architecture for common psoriasis associated variants. PMID:28537254
Bioinformatics in translational drug discovery. PMID:28487472
PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database. PMID:28472422
Pioneering topological methods for network-based drug-target prediction by exploiting a brain-network self-organization theory. PMID:28453640
Large-scale detection of drug off-targets: hypotheses for drug repurposing and understanding side-effects. PMID:28449705
Characterization of the mechanism of drug-drug interactions from PubMed using MeSH terms. PMID:28422961
Scaffold Diversity of Fungal Metabolites. PMID:28420994
L1000CDS2: LINCS L1000 characteristic direction signatures search engine. PMID:28413689
Opportunities for developing therapies for rare genetic diseases: focus on gain-of-function and allostery. PMID:28412959
Systematic Analyses and Prediction of Human Drug Side Effect Associated Proteins from the Perspective of Protein Evolution. PMID:28391292
Integrated network analysis reveals potentially novel molecular mechanisms and therapeutic targets of refractory epilepsies. PMID:28388656
The Drug Repurposing Hub: a next-generation drug library and information resource. PMID:28388612
DES-ncRNA: A knowledgebase for exploring information about human micro and long noncoding RNAs based on literature-mining. PMID:28387604
HIVed, a knowledgebase for differentially expressed human genes and proteins during HIV infection, replication and latency. PMID:28358052
The druggable genome and support for target identification and validation in drug development. PMID:28356508
Genotype-based gene signature of glioma risk. PMID:28339748
GEAR: A database of Genomic Elements Associated with drug Resistance. PMID:28294141
Data-Driven Prediction of Beneficial Drug Combinations in Spontaneous Reporting Systems. PMID:28269877
Positive-Unlabeled Learning for inferring drug interactions based on heterogeneous attributes. PMID:28249566
Database fingerprint (DFP): an approach to represent molecular databases. PMID:28224019
Human enterovirus 71 protein interaction network prompts antiviral drug repositioning. PMID:28220872
HAPPI-2: a Comprehensive and High-quality Map of Human Annotated and Predicted Protein Interactions. PMID:28212602
A Comprehensive Gene Expression Meta-analysis Identifies Novel Immune Signatures in Rheumatoid Arthritis Patients. PMID:28210261
Systematic analyses of drugs and disease indications in RepurposeDB reveal pharmacological, biological and epidemiological factors influencing drug repositioning. PMID:28200013
SELF-BLM: Prediction of drug-target interactions via self-training SVM. PMID:28192537
Ligand fitting with CCP4. PMID:28177312
Biomedical Informatics Approaches to Identifying Drug-Drug Interactions: Application to Insulin Secretagogues. PMID:28169935
Supporting precision medicine by data mining across multi-disciplines: an integrative approach for generating comprehensive linkages between single nucleotide variants (SNVs) and drug-binding sites. PMID:28158543
The extraction of drug-disease correlations based on module distance in incomplete human interactome. PMID:28155709
Protein Bioinformatics Databases and Resources. PMID:28150231
An Asymmetrically Balanced Organization of Kinases versus Phosphatases across Eukaryotes Determines Their Distinct Impacts. PMID:28135269
A Systematic Framework for Drug Repositioning from Integrated Omics and Drug Phenotype Profiles Using Pathway-Drug Network. PMID:28127549
Epigenetic profiling of human brain differential DNA methylation networks in schizophrenia. PMID:28117656
Consolidating drug data on a global scale using Linked Data. PMID:28109310
A physarum-inspired prize-collecting steiner tree approach to identify subnetworks for drug repositioning. PMID:28105946
Transcriptome and network analyses in Saccharomyces cerevisiae reveal that amphotericin B and lactoferrin synergy disrupt metal homeostasis and stress response. PMID:28079179
Population pharmacokinetics of intravenous clonidine for sedation during paediatric extracorporeal membrane oxygenation and continuous venovenous hemofiltration. PMID:28078682
Construction of an miRNA-regulated drug-pathway network reveals drug repurposing candidates for myasthenia gravis. PMID:28075449
A Survey of Computational Tools to Analyze and Interpret Whole Exome Sequencing Data. PMID:28070503
Palladium-Catalyzed α-Arylation of Methyl Sulfonamides with Aryl Chlorides. PMID:28070178
Predicting potential drug-drug interactions by integrating chemical, biological, phenotypic and network data. PMID:28056782
An analysis of disease-gene relationship from Medline abstracts by DigSee. PMID:28054646
Network-Based Approach to Identify Potential Targets and Drugs that Promote Neuroprotection and Neurorepair in Acute Ischemic Stroke. PMID:28054643
Multichannel Convolutional Neural Network for Biological Relation Extraction. PMID:28053977
Integrated Approaches to Drug Discovery for Oxidative Stress-Related Retinal Diseases. PMID:28053689
The 24th annual Nucleic Acids Research database issue: a look back and upcoming changes. PMID:28053160
Epigenomics alternations and dynamic transcriptional changes in responses to 5-fluorouracil stimulation reveal mechanisms of acquired drug resistance of colorectal cancer cells. PMID:28045128
Construction of antimicrobial peptide-drug combination networks from scientific literature based on a semi-automated curation workflow. PMID:28025336
Classification of ligand molecules in PDB with graph match-based structural superposition. PMID:28012138
VaProS: a database-integration approach for protein/genome information retrieval. PMID:28012137
Predict drug permeability to blood-brain-barrier from clinical phenotypes: drug side effects and drug indications. PMID:27993785
The BioGRID interaction database: 2017 update. PMID:27980099
Functional Genomics Identifies Tis21-Dependent Mechanisms and Putative Cancer Drug Targets Underlying Medulloblastoma Shh-Type Development. PMID:27965576
Synergistic drug combinations from electronic health records and gene expression. PMID:27940607
Internet Databases of the Properties, Enzymatic Reactions, and Metabolism of Small Molecules-Search Options and Applications in Food Science. PMID:27929431
mutLBSgeneDB: mutated ligand binding site gene DataBase. PMID:27907895
dbSAP: single amino-acid polymorphism database for protein variation detection. PMID:27903894
Pharos: Collating protein information to shed light on the druggable genome. PMID:27903890
Open Targets: a platform for therapeutic target identification and validation. PMID:27899665
Improvements to PATRIC, the all-bacterial Bioinformatics Database and Analysis Resource Center. PMID:27899627
Consensus Diversity Plots: a global diversity analysis of chemical libraries. PMID:27895718
ToxReporter: viewing the genome through the eyes of a toxicologist. PMID:27888230
Genome, transcriptome and proteome: the rise of omics data and their integration in biomedical sciences. PMID:27881428
Pancreatic enzyme replacement therapy for people with cystic fibrosis. PMID:27878805
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy. PMID:27867422
PEPlife: A Repository of the Half-life of Peptides. PMID:27819351
Somatic cancer variant curation and harmonization through consensus minimum variant level data. PMID:27814769
IDICAP: A Novel Tool for Integrating Drug Intervention Based on Cancer Panel. PMID:27801815
DrugCentral: online drug compendium. PMID:27789690
A Computational Systems Biology Approach for Identifying Candidate Drugs for Repositioning for Cardiovascular Disease. PMID:27778232
Differences in reproductive toxicology between alopecia drugs: an analysis on adverse events among female and male cases. PMID:27738338
Identifying candidate agents for lung adenocarcinoma by walking the human interactome. PMID:27729798
Next-generation sequencing of human opioid receptor genes based on a custom AmpliSeq™ library and ion torrent personal genome machine. PMID:27725223
A novel proposal of a simplified bacterial gene set and the neo-construction of a general minimized metabolic network. PMID:27713529
PubMedPortable: A Framework for Supporting the Development of Text Mining Applications. PMID:27706202
Drug repurposing for glioblastoma based on molecular subtypes. PMID:27697594
MOMP from Campylobacter jejuni Is a Trimer of 18-Stranded β-Barrel Monomers with a Ca2+ Ion Bound at the Constriction Zone. PMID:27693650
Multi-Omics Studies towards Novel Modulators of Influenza A Virus-Host Interaction. PMID:27690086
In silico frameworks for systematic pre-clinical screening of potential anti-leukemia therapeutics. PMID:27689915
Prediction of new drug indications based on clinical data and network modularity. PMID:27678071
Extraction and analysis of signatures from the Gene Expression Omnibus by the crowd. PMID:27667448
In silico prediction of chemical mechanism of action via an improved network-based inference method. PMID:27646592
A Data-Driven Approach to Predicting Successes and Failures of Clinical Trials. PMID:27642066
ZikaVR: An Integrated Zika Virus Resource for Genomics, Proteomics, Phylogenetic and Therapeutic Analysis. PMID:27633273
A Network-Based Data Integration Approach to Support Drug Repurposing and Multi-Target Therapies in Triple Negative Breast Cancer. PMID:27632168
Big Data Mining and Adverse Event Pattern Analysis in Clinical Drug Trials. PMID:27631620
MetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous Metabolites. PMID:27597830
Phenome-based gene discovery provides information about Parkinson's disease drug targets. PMID:27586503
Spatial and temporal clonal evolution during development of metastatic urothelial carcinoma. PMID:27582092
Time-resolved, single-cell analysis of induced and programmed cell death via non-invasive propidium iodide and counterstain perfusion. PMID:27580964
Explore Small Molecule-induced Genome-wide Transcriptional Profiles for Novel Inflammatory Bowel Disease Drug. PMID:27570643
MMpI: A WideRange of Available Compounds of Matrix Metalloproteinase Inhibitors. PMID:27509041
Prediction of compound-target interactions of natural products using large-scale drug and protein information. PMID:27490208
Prediction of scaffold proteins based on protein interaction and domain architectures. PMID:27490120
Chemoinformatic expedition of the chemical space of fungal products. PMID:27485744
Synthetic biology and microbioreactor platforms for programmable production of biologics at the point-of-care. PMID:27470089
A Multi-scale Computational Platform to Mechanistically Assess the Effect of Genetic Variation on Drug Responses in Human Erythrocyte Metabolism. PMID:27467583
Getting the most out of PubChem for virtual screening. PMID:27454129
SZDB: A Database for Schizophrenia Genetic Research. PMID:27451428
Drug search for leishmaniasis: a virtual screening approach by grid computing. PMID:27438595
Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds. PMID:27431577
Cardiac glycosides display selective efficacy for STK11 mutant lung cancer. PMID:27431571
Improving the discoverability, accessibility, and citability of omics datasets: a case report. PMID:27413121
The harmonizome: a collection of processed datasets gathered to serve and mine knowledge about genes and proteins. PMID:27374120
Proteome-wide covalent ligand discovery in native biological systems. PMID:27309814
DrugE-Rank: improving drug-target interaction prediction of new candidate drugs or targets by ensemble learning to rank. PMID:27307615
Advanced Multidimensional Separations in Mass Spectrometry: Navigating the Big Data Deluge. PMID:27306312
IDAAPM: integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug data. PMID:27303447
DrugQuest - a text mining workflow for drug association discovery. PMID:27295093
Protein-structure-guided discovery of functional mutations across 19 cancer types. PMID:27294619
Literature information in PubChem: associations between PubChem records and scientific articles. PMID:27293485
Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design. PMID:27272323
HITSZ_CDR: an end-to-end chemical and disease relation extraction system for BioCreative V. PMID:27270713
CART-a chemical annotation retrieval toolkit. PMID:27256313
Research Resources for Nuclear Receptor Signaling Pathways. PMID:27216565
Nontargeted evaluation of the fate of steroids during wastewater treatment by comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry. PMID:27206750
'RE:fine drugs': an interactive dashboard to access drug repurposing opportunities. PMID:27189611
Discovery of ERBB3 inhibitors for non-small cell lung cancer (NSCLC) via virtual screening. PMID:27188722
A human genome-wide loss-of-function screen identifies effective chikungunya antiviral drugs. PMID:27177310
Role of Plasmodium vivax Dihydropteroate Synthase Polymorphisms in Sulfa Drug Resistance. PMID:27161627
Drug-induced adverse events prediction with the LINCS L1000 data. PMID:27153606
QUADrATiC: scalable gene expression connectivity mapping for repurposing FDA-approved therapeutics. PMID:27143038
Cross-tissue Analysis of Gene and Protein Expression in Normal and Cancer Tissues. PMID:27142790
Chemical entity recognition in patents by combining dictionary-based and statistical approaches. PMID:27141091
systemsDock: a web server for network pharmacology-based prediction and analysis. PMID:27131384
The omic approach to parasitic trematode research-a review of techniques and developments within the past 5 years. PMID:27126082
Chemical named entity recognition in patents by domain knowledge and unsupervised feature learning. PMID:27087307
Determining the Degree of Promiscuity of Extensively Assayed Compounds. PMID:27082988
Empowered genome community: leveraging a bioinformatics platform as a citizen-scientist collaboration tool. PMID:27054071
Opportunities for Web-based Drug Repositioning: Searching for Potential Antihypertensive Agents with Hypotension Adverse Events. PMID:27036325
Utilizing yeast chemogenomic profiles for the prediction of pharmacogenomic associations in humans. PMID:27025271
Centralizing content and distributing labor: a community model for curating the very long tail of microbial genomes. PMID:27022157
HNdb: an integrated database of gene and protein information on head and neck squamous cell carcinoma. PMID:27013077
Illuminating drug action by network integration of disease genes: a case study of myocardial infarction. PMID:27004607
Repositioning Clofazimine as a Macrophage-Targeting Photoacoustic Contrast Agent. PMID:27000434
An integrative data analysis platform for gene set analysis and knowledge discovery in a data warehouse framework. PMID:26989145
Integrated Drug Expression Analysis for leukemia: an integrated in silico and in vivo approach to drug discovery. PMID:26975228
Genome and network visualization facilitates the analyses of the effects of drugs and mutations on protein-protein and drug-protein networks. PMID:26961139
Combining Human Disease Genetics and Mouse Model Phenotypes towards Drug Repositioning for Parkinson's disease. PMID:26958284
Drug Repositioning for Cancer Therapy Based on Large-Scale Drug-Induced Transcriptional Signatures. PMID:26954019
Cancer Metabolomics and the Human Metabolome Database. PMID:26950159
Harnessing publicly available genetic data to prioritize lipid modifying therapeutic targets for prevention of coronary heart disease based on dysglycemic risk. PMID:26946290
Drug-Drug Interaction Extraction via Convolutional Neural Networks. PMID:26941831
Deciphering the Potential Pharmaceutical Mechanism of Chinese Traditional Medicine (Gui-Zhi-Shao-Yao-Zhi-Mu) on Rheumatoid Arthritis. PMID:26935797
Polygenic overlap between schizophrenia risk and antipsychotic response: a genomic medicine approach. PMID:26915512
New strategy for drug discovery by large-scale association analysis of molecular networks of different species. PMID:26912056
ChemProt-3.0: a global chemical biology diseases mapping. PMID:26876982
Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning. PMID:26855674
Impact of germline and somatic missense variations on drug binding sites. PMID:26810135
Hypothyroidism Side Effect in Patients Treated with Sunitinib or Sorafenib: Clinical and Structural Analyses. PMID:26784451
COLLECTIVE PAIRWISE CLASSIFICATION FOR MULTI-WAY ANALYSIS OF DISEASE AND DRUG DATA. PMID:26776175
COMPUTING THERAPY FOR PRECISION MEDICINE: COLLABORATIVE FILTERING INTEGRATES AND PREDICTS MULTI-ENTITY INTERACTIONS. PMID:26776170
Prediction of disease-gene-drug relationships following a differential network analysis. PMID:26775695
Network Analysis of Human Genes Influencing Susceptibility to Mycobacterial Infections. PMID:26751573
Downregulation of Organic Anion Transporting Polypeptide (OATP) 1B1 Transport Function by Lysosomotropic Drug Chloroquine: Implication in OATP-Mediated Drug-Drug Interactions. PMID:26750564
A Multilayer Network Approach for Guiding Drug Repositioning in Neglected Diseases. PMID:26735851
High membrane permeability for melatonin. PMID:26712850
Prediction of tissue-specific effects of gene knockout on apoptosis in different anatomical structures of human brain. PMID:26693857
A large genome-wide association study of age-related macular degeneration highlights contributions of rare and common variants. PMID:26691988
Bioinformatics Mining and Modeling Methods for the Identification of Disease Mechanisms in Neurodegenerative Disorders. PMID:26690135
Systematic dissection of dysregulated transcription factor-miRNA feed-forward loops across tumor types. PMID:26655252
Meta- and Orthogonal Integration of Influenza "OMICs" Data Defines a Role for UBR4 in Virus Budding. PMID:26651948
The Assessment of the Readiness of Molecular Biomarker-Based Mobile Health Technologies for Healthcare Applications. PMID:26644316
The Haemonchus contortus kinome--a resource for fundamental molecular investigations and drug discovery. PMID:26644012
Defining the Schistosoma haematobium kinome enables the prediction of essential kinases as anti-schistosome drug targets. PMID:26635209
High-quality and universal empirical atomic charges for chemoinformatics applications. PMID:26633997
The apparent permeabilities of Caco-2 cells to marketed drugs: magnitude, and independence from both biophysical properties and endogenite similarities. PMID:26618081
GWASdb v2: an update database for human genetic variants identified by genome-wide association studies. PMID:26615194
CancerResource--updated database of cancer-relevant proteins, mutations and interacting drugs. PMID:26590406
STITCH 5: augmenting protein-chemical interaction networks with tissue and affinity data. PMID:26590256
Ambiguity of non-systematic chemical identifiers within and between small-molecule databases. PMID:26579214
Therapeutic target database update 2016: enriched resource for bench to clinical drug target and targeted pathway information. PMID:26578601
dbPTM 2016: 10-year anniversary of a resource for post-translational modification of proteins. PMID:26578568
Inhibition by small-molecule ligands of formation of amyloid fibrils of an immunoglobulin light chain variable domain. PMID:26576950
Systems biology approaches for identifying adverse drug reactions and elucidating their underlying biological mechanisms. PMID:26559926
PharmDB-K: Integrated Bio-Pharmacological Network Database for Traditional Korean Medicine. PMID:26555441
The Transporter Classification Database (TCDB): recent advances. PMID:26546518
Predicting Drug-Target Interactions via Within-Score and Between-Score. PMID:26543857
Predicting drug side effects by multi-label learning and ensemble learning. PMID:26537615
DGIdb 2.0: mining clinically relevant drug-gene interactions. PMID:26531824
ccmGDB: a database for cancer cell metabolism genes. PMID:26519468
Network analysis of gene essentiality in functional genomics experiments. PMID:26518695
A Molecular-Level Landscape of Diet-Gut Microbiome Interactions: Toward Dietary Interventions Targeting Bacterial Genes. PMID:26507230
PDID: database of molecular-level putative protein-drug interactions in the structural human proteome. PMID:26504143
RDF2Graph a tool to recover, understand and validate the ontology of an RDF resource. PMID:26500754
Using Bioinformatics Approach to Explore the Pharmacological Mechanisms of Multiple Ingredients in Shuang-Huang-Lian. PMID:26495421
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology. PMID:26481362
PDBe: improved accessibility of macromolecular structure data from PDB and EMDB. PMID:26476444
Identification of Novel Inhibitors of Organic Anion Transporting Polypeptides 1B1 and 1B3 (OATP1B1 and OATP1B3) Using a Consensus Vote of Six Classification Models. PMID:26469880
The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. PMID:26464438
Feasibility of Prioritizing Drug-Drug-Event Associations Found in Electronic Health Records. PMID:26446143
A context-aware approach for progression tracking of medical concepts in electronic medical records. PMID:26432355
Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures. PMID:26419860
PubChem Substance and Compound databases. PMID:26400175
Stepwise substrate translocation mechanism revealed by free energy calculations of doxorubicin in the multidrug transporter AcrB. PMID:26365278
An automatic system to identify heart disease risk factors in clinical texts over time. PMID:26362344
ConTour: Data-Driven Exploration of Multi-Relational Datasets for Drug Discovery. PMID:26356902
A Flow Cytometric Clonogenic Assay Reveals the Single-Cell Potency of Doxorubicin. PMID:26344409
Geroprotectors.org: a new, structured and curated database of current therapeutic interventions in aging and age-related disease. PMID:26342919
An integrated network platform for contextual prioritization of drugs and pathways. PMID:26315485
Conceptual Knowledge Discovery in Databases for Drug Combinations Predictions in Malignant Melanoma. PMID:26262134
Integrated analysis of numerous heterogeneous gene expression profiles for detecting robust disease-specific biomarkers and proposing drug targets. PMID:26261215
Quercetin Influences Quorum Sensing in Food Borne Bacteria: In-Vitro and In-Silico Evidence. PMID:26248208
Visualization of multi-property landscapes for compound selection and optimization. PMID:26233785
PhIN: A Protein Pharmacology Interaction Network Database. PMID:26225242
Curcumin Resource Database. PMID:26220923
Assessment of Age-Related Changes in Pediatric Gastrointestinal Solubility. PMID:26220249
Acute and sub-chronic toxicity of four cytostatic drugs in zebrafish. PMID:26201655
Activity, assay and target data curation and quality in the ChEMBL database. PMID:26201396
A rapid spin through oil results in higher cell-associated concentrations of antiretrovirals compared with conventional cell washing. PMID:26168252
Personalized targeted therapy for esophageal squamous cell carcinoma. PMID:26167067
Large-scale Direct Targeting for Drug Repositioning and Discovery. PMID:26155766
Novel drug target identification for the treatment of dementia using multi-relational association mining. PMID:26154857
Drugs that reverse disease transcriptomic signatures are more effective in a mouse model of dyslipidemia. PMID:26148350
In Silico Identification and In Vitro and In Vivo Validation of Anti-Psychotic Drug Fluspirilene as a Potential CDK2 Inhibitor and a Candidate Anti-Cancer Drug. PMID:26147897
Drug-Path: a database for drug-induced pathways. PMID:26130661
Relating Essential Proteins to Drug Side-Effects Using Canonical Component Analysis: A Structure-Based Approach. PMID:26121262
Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. PMID:26106450
A weighted and integrated drug-target interactome: drug repurposing for schizophrenia as a use case. PMID:26100720
Network-based gene prediction for Plasmodium falciparum malaria towards genetics-based drug discovery. PMID:26099491
Computing stoichiometric molecular composition from crystal structures. PMID:26089747
Bioequivalence evaluation of two amlodipine salts, besylate and orotate, each in a fixed-dose combination with olmesartan in healthy subjects. PMID:26082611
Many InChIs and quite some feat. PMID:26081259
ChemDIS: a chemical-disease inference system based on chemical-protein interactions. PMID:26078786
Phenome-driven disease genetics prediction toward drug discovery. PMID:26072493
Prediction of Metabolic Gene Biomarkers for Neurodegenerative Disease by an Integrated Network-Based Approach. PMID:26064912
Promiscuity progression of bioactive compounds over time. PMID:26064479
Pharmacogenomic and clinical data link non-pharmacokinetic metabolic dysregulation to drug side effect pathogenesis. PMID:26055627
QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors. PMID:26046311
Inferring drug-disease associations based on known protein complexes. PMID:26044949
Gene Perturbation Atlas (GPA): a single-gene perturbation repository for characterizing functional mechanisms of coding and non-coding genes. PMID:26039571
Modeling and Prediction of Solvent Effect on Human Skin Permeability using Support Vector Regression and Random Forest. PMID:26033768
Fragment virtual screening based on Bayesian categorization for discovering novel VEGFR-2 scaffolds. PMID:26022686
A Combined Omics Approach to Generate the Surface Atlas of Human Naive CD4+ T Cells during Early T-Cell Receptor Activation. PMID:25991687
Comedications alter drug-induced liver injury reporting frequency: Data mining in the WHO VigiBase™. PMID:25988394
Evaluating drug-drug interaction information in NDF-RT and DrugBank. PMID:25964850
Towards drug repositioning: a unified computational framework for integrating multiple aspects of drug similarity and disease similarity. PMID:25954437
Integrated analysis of transcriptome in cancer patient-derived xenografts. PMID:25951608
Drug repositioning can accelerate discovery of pharmacological chaperones. PMID:25947946
Pathways with PathWhiz. PMID:25934797
PolySearch2: a significantly improved text-mining system for discovering associations between human diseases, genes, drugs, metabolites, toxins and more. PMID:25925572
Principal component analysis-based unsupervised feature extraction applied to in silico drug discovery for posttraumatic stress disorder-mediated heart disease. PMID:25925353
In silico search of energy metabolism inhibitors for alternative leishmaniasis treatments. PMID:25918726
Toward a complete dataset of drug-drug interaction information from publicly available sources. PMID:25917055
Targeting the schizophrenia genome: a fast track strategy from GWAS to clinic. PMID:25869805
Opportunities for drug repositioning from phenome-wide association studies. PMID:25850054
The promise of multi-omics and clinical data integration to identify and target personalized healthcare approaches in autism spectrum disorders. PMID:25831060
A comparison of conditional random fields and structured support vector machines for chemical entity recognition in biomedical literature. PMID:25810779
Recognition of chemical entities: combining dictionary-based and grammar-based approaches. PMID:25810767
Analysis of pharmacogenomic variants associated with population differentiation. PMID:25807276
Inferring cuisine--drug interactions using the linked data approach. PMID:25792182
Identification of Nitazoxanide as a Group I Metabotropic Glutamate Receptor Negative Modulator for the Treatment of Neuropathic Pain: An In Silico Drug Repositioning Study. PMID:25762088
A 'rule of 0.5' for the metabolite-likeness of approved pharmaceutical drugs. PMID:25750602
Molecular docking to identify associations between drugs and class I human leukocyte antigens for predicting idiosyncratic drug reactions. PMID:25747444
Toward predicting drug-induced liver injury: parallel computational approaches to identify multidrug resistance protein 4 and bile salt export pump inhibitors. PMID:25735837
Development of data representation standards by the human proteome organization proteomics standards initiative. PMID:25726569
Web resources for pharmacogenomics. PMID:25703229
Structural and Activity Profile Relationships Between Drug Scaffolds. PMID:25697829
A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1). PMID:25679268
Systems pharmacology augments drug safety surveillance. PMID:25670520
RASTtk: a modular and extensible implementation of the RAST algorithm for building custom annotation pipelines and annotating batches of genomes. PMID:25666585
Drug-target based cross-sectional analysis of olfactory drug effects. PMID:25666029
In Silico Predictions of Human Skin Permeability using Nonlinear Quantitative Structure-Property Relationship Models. PMID:25616540
Evolutionary constraint and disease associations of post-translational modification sites in human genomes. PMID:25611800
Virus-host interactomics: new insights and opportunities for antiviral drug discovery. PMID:25593595
The neXtProt knowledgebase on human proteins: current status. PMID:25593349
The RCSB Protein Data Bank: views of structural biology for basic and applied research and education. PMID:25428375
EHFPI: a database and analysis resource of essential host factors for pathogenic infection. PMID:25414353
CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering. PMID:25414339
How drugs get into cells: tested and testable predictions to help discriminate between transporter-mediated uptake and lipoidal bilayer diffusion. PMID:25400580
Predicting cancer prognosis using functional genomics data sets. PMID:25392695
Helminth.net: expansions to Nematode.net and an introduction to Trematode.net. PMID:25392426
ValidatorDB: database of up-to-date validation results for ligands and non-standard residues from the Protein Data Bank. PMID:25392418
PubAngioGen: a database and knowledge for angiogenesis and related diseases. PMID:25392416
Mechismo: predicting the mechanistic impact of mutations and modifications on molecular interactions. PMID:25392414
Human cancer databases (review). PMID:25369839
From molecular signatures to predictive biomarkers: modeling disease pathophysiology and drug mechanism of action. PMID:25364744
ADReCS: an ontology database for aiding standardization and hierarchical classification of adverse drug reaction terms. PMID:25361966
A curated C. difficile strain 630 metabolic network: prediction of essential targets and inhibitors. PMID:25315994
Elucidating the genotype-phenotype relationships and network perturbations of human shared and specific disease genes from an evolutionary perspective. PMID:25287147
Virtual screening of natural inhibitors to the predicted HBx protein structure of Hepatitis B Virus using molecular docking for identification of potential lead molecules for liver cancer. PMID:25187683
Missing heritability of common diseases and treatments outside the protein-coding exome. PMID:25107510
Composition and applications of focus libraries to phenotypic assays. PMID:25104937
Bridging islands of information to establish an integrated knowledge base of drugs and health outcomes of interest. PMID:24985530
Alkemio: association of chemicals with biomedical topics by text and data mining. PMID:24838570
What's that gene (or protein)? Online resources for exploring functions of genes, transcripts, and proteins. PMID:24723265
Clonal expansion during Staphylococcus aureus infection dynamics reveals the effect of antibiotic intervention. PMID:24586163
DrugBank 3.0: a comprehensive resource for 'omics' research on drugs PubMed citations: 700.

700 articles citing: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs

Deoxythymidylate Kinase as a Promising Marker for Predicting Prognosis and Immune Cell Infiltration of Pan-cancer. PMID:35903153
Molecular Similarity Perception Based on Machine-Learning Models. PMID:35682792
Inhibition of the CDK2 and Cyclin A complex leads to autophagic degradation of CDK2 in cancer cells. PMID:35595767
Deciphering the Underlying Mechanisms of Formula Le-Cao-Shi Against Liver Injuries by Integrating Network Pharmacology, Metabonomics, and Experimental Validation. PMID:35548342
HGDTI: predicting drug-target interaction by using information aggregation based on heterogeneous graph neural network. PMID:35413800
Repurposing Multiple-Molecule Drugs for COVID-19-Associated Acute Respiratory Distress Syndrome and Non-Viral Acute Respiratory Distress Syndrome via a Systems Biology Approach and a DNN-DTI Model Based on Five Drug Design Specifications. PMID:35409008
HIDTI: integration of heterogeneous information to predict drug-target interactions. PMID:35260608
Promoter/enhancer-based controllability of regulatory networks. PMID:35241702
A Review of Approaches for Predicting Drug-Drug Interactions Based on Machine Learning. PMID:35153767
Detection of polypharmacy side effects by integrating multiple data sources and convolutional neural networks. PMID:35072838
Prediction of Novel Drug Targets and Vaccine Candidates against Human Lice (Insecta), Acari (Arachnida), and Their Associated Pathogens. PMID:35062669
Drug-target interaction prediction via multiple classification strategies. PMID:35057737
Identification of miRNA-Small Molecule Associations by Continuous Feature Representation Using Auto-Encoders. PMID:35056899
Study on Synergistic Antioxidant Effect of Typical Functional Components of Hydroethanolic Leaf Extract from Ginkgo Biloba In Vitro. PMID:35056751
Identification of putative genetic variants in major depressive disorder patients in Pakistan. PMID:35040003
Proteomic Characterization and Target Identification Against Streptococcus mutans Under Bacitracin Stress Conditions Using LC-MS and Subtractive Proteomics. PMID:34989956
Prediction of the Drug-Drug Interaction Types with the Unified Embedding Features from Drug Similarity Networks. PMID:34987405
Exploring complex and heterogeneous correlations on hypergraph for the prediction of drug-target interactions. PMID:34950907
Emerging Molecular Dependencies of Mutant EGFR-Driven Non-Small Cell Lung Cancer. PMID:34944063
Using the Symptom Patient Similarity Network to Explore the Difference between the Chinese and Western Medicine Pathways of Ischemic Stroke and its Comorbidities. PMID:34899950
DeepStack-DTIs: Predicting Drug-Target Interactions Using LightGBM Feature Selection and Deep-Stacked Ensemble Classifier. PMID:34731411
Drug repositioning of Clopidogrel or Triamterene to inhibit influenza virus replication in vitro. PMID:34714852
SARS-CoV-2-host proteome interactions for antiviral drug discovery. PMID:34709727
Using predictive machine learning models for drug response simulation by calibrating patient-specific pathway signatures. PMID:34707117
Molecular Biology Networks and Key Gene Regulators for Inflammatory Biomarkers Shared by Breast Cancer Development: Multi-Omics Systems Analysis. PMID:34572592
Exploring and mapping chemical space with molecular assembly trees. PMID:34559562
Web-Based Quantitative Structure-Activity Relationship Resources Facilitate Effective Drug Discovery. PMID:34554348
A deep-learning framework for multi-level peptide-protein interaction prediction. PMID:34526500
NFnetFu: A novel workflow for microbiome data fusion. PMID:34216888
Information Extraction From FDA Drug Labeling to Enhance Product-Specific Guidance Assessment Using Natural Language Processing. PMID:34179681
Synthesis, in vitro bioassays, and computational study of heteroaryl nitazoxanide analogs. PMID:34086411
LUNAR :Drug Screening for Novel Coronavirus Based on Representation Learning Graph Convolutional Network. PMID:34081583
In silico drug repositioning using deep learning and comprehensive similarity measures. PMID:34074242
Multiscale Virtual Screening Optimization for Shotgun Drug Repurposing Using the CANDO Platform. PMID:33925237
Clinical Identification of Dysregulated Circulating microRNAs and Their Implication in Drug Response in Triple Negative Breast Cancer (TNBC) by Target Gene Network and Meta-Analysis. PMID:33918859
GADTI: Graph Autoencoder Approach for DTI Prediction From Heterogeneous Network. PMID:33912218
AutoDTI++: deep unsupervised learning for DTI prediction by autoencoders. PMID:33879050
Drug-Target Interaction Prediction via Dual Laplacian Graph Regularized Logistic Matrix Factorization. PMID:33855072
Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein. PMID:33847241
Multi-Omics Data Analysis Uncovers Molecular Networks and Gene Regulators for Metabolic Biomarkers. PMID:33801830
Analysis of the effects of related fingerprints on molecular similarity using an eigenvalue entropy approach. PMID:33757582
PreDTIs: prediction of drug-target interactions based on multiple feature information using gradient boosting framework with data balancing and feature selection techniques. PMID:33709119
Cellular Fitness Phenotypes of Cancer Target Genes from Oncobiology to Cancer Therapeutics. PMID:33670680
An Integrative Pharmacology-Based Pattern to Uncover the Pharmacological Mechanism of Ginsenoside H Dripping Pills in the Treatment of Depression. PMID:33658934
DTI-SNNFRA: Drug-target interaction prediction by shared nearest neighbors and fuzzy-rough approximation. PMID:33606741
Gene networks and pathways for plasma lipid traits via multitissue multiomics systems analysis. PMID:33561811
Genetic ancestry plays a central role in population pharmacogenomics. PMID:33547344
In-silico drug repurposing study: Amprenavir, enalaprilat, and plerixafor, potential drugs for destabilizing the SARS-CoV-2 S-protein-angiotensin-converting enzyme 2 complex. PMID:33520633
Hybrid attentional memory network for computational drug repositioning. PMID:33297947
Assessment of Reye's syndrome profile with data from the US Food and Drug Administration Adverse Event Reporting System and the Japanese Adverse Drug Event Report databases using the disproportionality analysis. PMID:33282307
Drug2ways: Reasoning over causal paths in biological networks for drug discovery. PMID:33264280
Biological network analysis with deep learning. PMID:33169146
Towards a foundational representation of potential drug-drug interaction knowledge. PMID:33139970
In silico identification of drug candidates against COVID-19. PMID:33102688
Knockdown of CYP19A1 in Buffalo Follicular Granulosa Cells Results in Increased Progesterone Secretion and Promotes Cell Proliferation. PMID:33102564
Nano-ellagic acid: inhibitory actions on aldose reductase and α-glucosidase in secondary complications of diabetes, strengthened by in silico docking studies. PMID:32999815
Cilia interactome with predicted protein-protein interactions reveals connections to Alzheimer's disease, aging and other neuropsychiatric processes. PMID:32973177
Identifying Risk Genes and Interpreting Pathogenesis for Parkinson's Disease by a Multiomics Analysis. PMID:32967142
A learning-based method for drug-target interaction prediction based on feature representation learning and deep neural network. PMID:32938374
Modeling Novel Putative Drugs and Vaccine Candidates against Tick-Borne Pathogens: A Subtractive Proteomics Approach. PMID:32906620
Prediction of drug-target interactions from multi-molecular network based on LINE network representation method. PMID:32894154
Investigating Core Signaling Pathways of Hepatitis B Virus Pathogenesis for Biomarkers Identification and Drug Discovery via Systems Biology and Deep Learning Method. PMID:32878239
Systems Biology Approaches to Understanding the Human Immune System. PMID:32849587
Repositioning Dequalinium as Potent Muscarinic Allosteric Ligand by Combining Virtual Screening Campaigns and Experimental Binding Assays. PMID:32825082
A systematic strategy for the investigation of vaccines and drugs targeting bacteria. PMID:32637049
Drug-target interaction prediction using semi-bipartite graph model and deep learning. PMID:32631230
Computational Chemogenomics Drug Repositioning Strategy Enables the Discovery of Epirubicin as a New Repurposed Hit for Plasmodium falciparum and P. vivax. PMID:32601162
GJB4 and GJC3 variants in non-syndromic hearing impairment in Ghana. PMID:32524838
Systems Pharmacology-Dissection of the Molecular Mechanisms of Dragon's Blood in Improving Ischemic Stroke Prognosis. PMID:32508949
Questing functions and structures of hypothetical proteins from Campylobacter jejuni: a computer-aided approach. PMID:32458979
Exploring Molecular Mechanism of Huangqi in Treating Heart Failure Using Network Pharmacology. PMID:32382301
Predicting Drug-Disease Associations via Multi-Task Learning Based on Collective Matrix Factorization. PMID:32373595
Identification and ranking of important bio-elements in drug-drug interaction by Market Basket Analysis. PMID:32363153
A comparative chemogenic analysis for predicting Drug-Target Pair via Machine Learning Approaches. PMID:32322011
Cell death and survival due to cytotoxic exposure modelled as a two-state Ising system. PMID:32257323
Combination of multicomponent KA2 and Pauson-Khand reactions: short synthesis of spirocyclic pyrrolocyclopentenones. PMID:32117477
Evaluating Antimycobacterial Screening Schemes Using Chemical Global Positioning System-Natural Product Analysis. PMID:32093238
Controllability analysis of molecular pathways points to proteins that control the entire interaction network. PMID:32076007
Effects of ordered mutations on dynamics in signaling networks. PMID:32075651
Towards a Treatment for Gulf War Illness: A Consensus Docking Approach. PMID:32074351
A Novel Approach for Drug-Target Interactions Prediction Based on Multimodal Deep Autoencoder. PMID:32047432
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. PMID:32002781
Machine learning approaches and databases for prediction of drug-target interaction: a survey paper. PMID:31950972
Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges. PMID:31936321
Current molecular aspects in the development and treatment of diabetes. PMID:31925679
DDIGIP: predicting drug-drug interactions based on Gaussian interaction profile kernels. PMID:31874609
Predicting associations among drugs, targets and diseases by tensor decomposition for drug repositioning. PMID:31839008
Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research. PMID:31749705
SNMFSMMA: using symmetric nonnegative matrix factorization and Kronecker regularized least squares to predict potential small molecule-microRNA association. PMID:31739716
Systems Pharmacology-Based Method to Assess the Mechanism of Action of Weight-Loss Herbal Intervention Therapy for Obesity. PMID:31680953
Drug Side-Effect Prediction Via Random Walk on the Signed Heterogeneous Drug Network. PMID:31614686
Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity. PMID:31541145
Drug repositioning via matrix completion with multi-view side information. PMID:31538961
Additional Neural Matrix Factorization model for computational drug repositioning. PMID:31412762
Genetic Interaction-Based Biomarkers Identification for Drug Resistance and Sensitivity in Cancer Cells. PMID:31400611
Systems Pharmacology for Investigation of the Mechanisms of Action of Traditional Chinese Medicine in Drug Discovery. PMID:31379563
Identification of potential drug targets and vaccine candidates in Clostridium botulinum using subtractive genomics approach. PMID:31359994
Dtar-Finder: program for drug target identification and characterization in bacteria. PMID:31354197
Identification and in vivo Efficacy Assessment of Approved Orally Bioavailable Human Host Protein-Targeting Drugs With Broad Anti-influenza A Activity. PMID:31244822
L2,1-GRMF: an improved graph regularized matrix factorization method to predict drug-target interactions. PMID:31182006
Tenofovir-associated kidney disease in Africans: a systematic review. PMID:31171021
Drug repurposing in oncology: Compounds, pathways, phenotypes and computational approaches for colorectal cancer. PMID:31034926
A context-based ABC model for literature-based discovery. PMID:31017923
Phenotypes associated with genes encoding drug targets are predictive of clinical trial side effects. PMID:30952858
Drug Repurposing Approaches for the Treatment of Influenza Viral Infection: Reviving Old Drugs to Fight Against a Long-Lived Enemy. PMID:30941148
Prediction of drug-disease associations based on ensemble meta paths and singular value decomposition. PMID:30925858
Herb Target Prediction Based on Representation Learning of Symptom related Heterogeneous Network. PMID:30867892
MorCVD: A Unified Database for Host-Pathogen Protein-Protein Interactions of Cardiovascular Diseases Related to Microbes. PMID:30858555
Genome-wide prediction of synthetic rescue mediators of resistance to targeted and immunotherapy. PMID:30858180
Collective influencers in protein interaction networks. PMID:30850642
A Novel Discovery: Holistic Efficacy at the Special Organ Level of Pungent Flavored Compounds from Pungent Traditional Chinese Medicine. PMID:30754631
A Massively Parallel Selection of Small Molecule-RNA Motif Binding Partners Informs Design of an Antiviral from Sequence. PMID:30719503
An analog of glibenclamide selectively enhances autophagic degradation of misfolded α1-antitrypsin Z. PMID:30673724
In Silico Prediction of Small Molecule-miRNA Associations Based on the HeteSim Algorithm. PMID:30654189
Drug-Target Interaction Prediction via Dual Laplacian Graph Regularized Matrix Completion. PMID:30627536
Identifying Protein Features Responsible for Improved Drug Repurposing Accuracies Using the CANDO Platform: Implications for Drug Design. PMID:30621144
The computational prediction of drug-disease interactions using the dual-network L2,1-CMF method. PMID:30611214
Potent pairing: ensemble of long short-term memory networks and support vector machine for chemical-protein relation extraction. PMID:30576487
Adverse Drug Reaction Predictions Using Stacking Deep Heterogeneous Information Network Embedding Approach. PMID:30518099
Toward Learned Chemical Perception of Force Field Typing Rules. PMID:30512951
Variant information systems for precision oncology. PMID:30463544
Prediction of Potential Small Molecule-Associated MicroRNAs Using Graphlet Interaction. PMID:30374302
Using a Consensus Docking Approach to Predict Adverse Drug Reactions in Combination Drug Therapies for Gulf War Illness. PMID:30373189
Escaping Atom Types in Force Fields Using Direct Chemical Perception. PMID:30351006
Rationalizing Secondary Pharmacology Screening Using Human Genetic and Pharmacological Evidence. PMID:30346593
Realizing private and practical pharmacological collaboration. PMID:30337410
Integration among databases and data sets to support productive nanotechnology: Challenges and recommendations. PMID:30246165
Identification of Missing Carbon Fixation Enzymes as Potential Drug Targets in Mycobacterium Tuberculosis. PMID:30218604
In silico fragment-mapping method: a new tool for fragment-based/structure-based drug discovery. PMID:30196523
Prediction of Novel Drugs and Diseases for Hepatocellular Carcinoma Based on Multi-Source Simulated Annealing Based Random Walk. PMID:30173379
In silico drug screening by using genome-wide association study data repurposed dabrafenib, an anti-melanoma drug, for Parkinson's disease. PMID:30137437
In silico prediction of chemical subcellular localization via multi-classification methods. PMID:30108833
Identification of novel immune-relevant drug target genes for Alzheimer's Disease by combining ontology inference with network analysis. PMID:30106219
Annotation and detection of drug effects in text for pharmacovigilance. PMID:30105604
A network pharmacology-based approach to analyse potential targets of traditional herbal formulas: An example of Yu Ping Feng decoction. PMID:30061691
KampoDB, database of predicted targets and functional annotations of natural medicines. PMID:30046160
DrugMetab: An Integrated Machine Learning and Lexicon Mapping Named Entity Recognition Method for Drug Metabolite. PMID:30033622
Inferring potential small molecule-miRNA association based on triple layer heterogeneous network. PMID:29943160
Tailoring Treatment in Polymorbid Migraine Patients through Personalized Medicine. PMID:29926370
Tissue-Specific Analysis of Pharmacological Pathways. PMID:29920991
Subtractive proteomics to identify novel drug targets and reverse vaccinology for the development of chimeric vaccine against Acinetobacter baumannii. PMID:29899345
Pathway based therapeutic targets identification and development of an interactive database CampyNIBase of Campylobacter jejuni RM1221 through non-redundant protein dataset. PMID:29883471
Ontology-based literature mining and class effect analysis of adverse drug reactions associated with neuropathy-inducing drugs. PMID:29880031
Repurposing sertraline sensitizes non-small cell lung cancer cells to erlotinib by inducing autophagy. PMID:29875309
RepTB: a gene ontology based drug repurposing approach for tuberculosis. PMID:29785561
A Multi-Omics Database for Parasitic Nematodes and Trematodes. PMID:29761465
Computational Prediction and Analysis of Associations between Small Molecules and Binding-Associated S-Nitrosylation Sites. PMID:29671802
The role of the Human Metabolome Database in inborn errors of metabolism. PMID:29663269
Heterogeneous network propagation for herb target identification. PMID:29589568
Identification and preclinical evaluation of the small molecule, NSC745887, for treating glioblastomas via suppressing DcR3-associated signaling pathways. PMID:29552282
Data Sets Representative of the Structures and Experimental Properties of FDA-Approved Drugs. PMID:29541361
Integrative analysis of omics summary data reveals putative mechanisms underlying complex traits. PMID:29500431
Exploring the Viral Channel KcvPBCV-1 Function via Computation. PMID:29476260
Global view of a drug-sensitivity gene network. PMID:29423044
Progress and Challenges in the Design and Clinical Development of Antibodies for Cancer Therapy. PMID:29379493
Construction and analysis of gene-gene dynamics influence networks based on a Boolean model. PMID:29322926
Predicting inhibitory and activatory drug targets by chemically and genetically perturbed transcriptome signatures. PMID:29317676
Predicting drug-disease interactions by semi-supervised graph cut algorithm and three-layer data integration. PMID:29297383
A unified frame of predicting side effects of drugs by using linear neighborhood similarity. PMID:29297371
Dependency-based long short term memory network for drug-drug interaction extraction. PMID:29297301
iDTI-ESBoost: Identification of Drug Target Interaction Using Evolutionary and Structural Features with Boosting. PMID:29255285
MSBIS: A Multi-Step Biomedical Informatics Screening Approach for Identifying Medications that Mitigate the Risks of Metoclopramide-Induced Tardive Dyskinesia. PMID:29191560
Drug-Target Interaction Prediction through Label Propagation with Linear Neighborhood Information. PMID:29186828
Chemometric and high-resolution mass spectrometry tools for the characterization and comparison of raw and treated wastewater samples of a pilot plant on the SIPIBEL site. PMID:29170926
DrugBank 5.0: a major update to the DrugBank database for 2018. PMID:29126136
Are there physicochemical differences between allosteric and competitive ligands? PMID:29125840
TCMID 2.0: a comprehensive resource for TCM. PMID:29106634
Assessing and predicting drug-induced anticholinergic risks: an integrated computational approach. PMID:29090085
Target-similarity search using Plasmodium falciparum proteome identifies approved drugs with anti-malarial activity and their possible targets. PMID:29088219
ChemSAR: an online pipelining platform for molecular SAR modeling. PMID:29086046
Drug-drug interaction extraction via hierarchical RNNs on sequence and shortest dependency paths. PMID:29077847
Exhaustive sampling of the fragment space associated to a molecule leading to the generation of conserved fragments. PMID:29063731
Drug repurposing in idiopathic pulmonary fibrosis filtered by a bioinformatics-derived composite score. PMID:28974751
Chloroquine and hydroxychloroquine binding to melanin: Some possible consequences for pathologies. PMID:28962308
An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes. PMID:28931921
A network integration approach for drug-target interaction prediction and computational drug repositioning from heterogeneous information. PMID:28924171
Application of the Subtractive Genomics and Molecular Docking Analysis for the Identification of Novel Putative Drug Targets against Salmonella enterica subsp. enterica serovar Poona. PMID:28904956
Semi-Mechanistic Model for Predicting the Dosing Rate in Children and Neonates for Drugs Mainly Eliminated by Cytochrome Metabolism. PMID:28889370
Integrated Genomic Medicine: A Paradigm for Rare Diseases and Beyond. PMID:28838357
A Knowledge-based System for Intelligent Support in Pharmacogenomics Evidence Assessment: Ontology-driven Evidence Representation and Retrieval. PMID:28815127
The Microphysiology Systems Database for Analyzing and Modeling Compound Interactions with Human and Animal Organ Models. PMID:28781990
Thermoresponsive Elastin-b-Collagen-Like Peptide Bioconjugate Nanovesicles for Targeted Drug Delivery to Collagen-Containing Matrices. PMID:28719196
HDNetDB: A Molecular Interaction Database for Network-Oriented Investigations into Huntington's Disease. PMID:28701700
Drug Target Protein-Protein Interaction Networks: A Systematic Perspective. PMID:28691014
Detecting similar binding pockets to enable systems polypharmacology. PMID:28662117
Natural Language Processing for EHR-Based Pharmacovigilance: A Structured Review. PMID:28643174
In silico re-identification of properties of drug target proteins. PMID:28617227
Synthesis of 2-Oxo-1, 2-Dihydroquinoline Chemotype with Multiple Attachment Points as Novel Screening Compounds for Drug Discovery. PMID:28580379
DrugSig: A resource for computational drug repositioning utilizing gene expression signatures. PMID:28562632
Synergistic effects of Chuanxiong-Chishao herb-pair on promoting angiogenesis at network pharmacological and pharmacodynamic levels. PMID:28551771
An Integrating Approach for Genome-Wide Screening of MicroRNA Polymorphisms Mediated Drug Response Alterations. PMID:28480217
Discovery and characterization of small molecules targeting the DNA-binding ETS domain of ERG in prostate cancer. PMID:28465491
A novel framework for the identification of drug target proteins: Combining stacked auto-encoders with a biased support vector machine. PMID:28453576
Study of intra-inter species protein-protein interactions for potential drug targets identification and subsequent drug design for Escherichia coli O104:H4 C277-11. PMID:28401513
The anatomy of phenotype ontologies: principles, properties and applications. PMID:28387809
Micro-Environmental Signature of The Interactions between Druggable Target Protein, Dipeptidyl Peptidase-IV, and Anti-Diabetic Drugs. PMID:28367418
Tissue-Specific Signaling Networks Rewired by Major Somatic Mutations in Human Cancer Revealed by Proteome-Wide Discovery. PMID:28364002
TP53 and RET may serve as biomarkers of prognostic evaluation and targeted therapy in hepatocellular carcinoma. PMID:28350084
Computational Drug Repositioning Using Continuous Self-Controlled Case Series. PMID:28316874
A Topic-modeling Based Framework for Drug-drug Interaction Classification from Biomedical Text. PMID:28269875
Drug-target interaction prediction via class imbalance-aware ensemble learning. PMID:28155697
Inferring new indications for approved drugs via random walk on drug-disease heterogenous networks. PMID:28155639
Bayesian ABC-MCMC Classification of Liquid Chromatography-Mass Spectrometry Data. PMID:28096647
Elucidating the modes of action for bioactive compounds in a cell-specific manner by large-scale chemically-induced transcriptomics. PMID:28071740
Predicting potential drug-drug interactions by integrating chemical, biological, phenotypic and network data. PMID:28056782
Multichannel Convolutional Neural Network for Biological Relation Extraction. PMID:28053977
Functional Genomics Identifies Tis21-Dependent Mechanisms and Putative Cancer Drug Targets Underlying Medulloblastoma Shh-Type Development. PMID:27965576
Finding Potential Therapeutic Targets against Shigella flexneri through Proteome Exploration. PMID:27920755
Systematic chemical-genetic and chemical-chemical interaction datasets for prediction of compound synergism. PMID:27874849
Integrating Clinical Phenotype and Gene Expression Data to Prioritize Novel Drug Uses. PMID:27860440
Systems pharmacology exploration of botanic drug pairs reveals the mechanism for treating different diseases. PMID:27841365
Chemogenomics knowledgebase and systems pharmacology for hallucinogen target identification-Salvinorin A as a case study. PMID:27810775
IDICAP: A Novel Tool for Integrating Drug Intervention Based on Cancer Panel. PMID:27801815
Integrating network, sequence and functional features using machine learning approaches towards identification of novel Alzheimer genes. PMID:27756223
The use of thrombolytic therapy in pregnancy. PMID:27708701
In silico profiling for secondary metabolites from Lepidium meyenii (maca) by the pharmacophore and ligand-shape-based joint approach. PMID:27708692
To Unveil the Molecular Mechanisms of Qi and Blood through Systems Biology-Based Investigation into Si-Jun-Zi-Tang and Si-Wu-Tang formulae. PMID:27677604
A Novel Drug-Mouse Phenotypic Similarity Method Detects Molecular Determinants of Drug Effects. PMID:27673331
Comprehensive Modeling and Discovery of Mebendazole as a Novel TRAF2- and NCK-interacting Kinase Inhibitor. PMID:27650168
Inferences of drug responses in cancer cells from cancer genomic features and compound chemical and therapeutic properties. PMID:27645580
A Data-Driven Approach to Predicting Successes and Failures of Clinical Trials. PMID:27642066
Systems Biology-Based Investigation of Cellular Antiviral Drug Targets Identified by Gene-Trap Insertional Mutagenesis. PMID:27632082
Properties of Boolean dynamics by node classification using feedback loops in a network. PMID:27558408
Prediction of compound-target interactions of natural products using large-scale drug and protein information. PMID:27490208
Drug drug interaction extraction from biomedical literature using syntax convolutional neural network. PMID:27466626
Representing and querying disease networks using graph databases. PMID:27462371
Screening Identifies Thimerosal as a Selective Inhibitor of Endoplasmic Reticulum Aminopeptidase 1. PMID:27437077
Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds. PMID:27431577
Data mining differential clinical outcomes associated with drug regimens using adverse event reporting data. PMID:27404875
Drug Design for CNS Diseases: Polypharmacological Profiling of Compounds Using Cheminformatic, 3D-QSAR and Virtual Screening Methodologies. PMID:27375423
BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions. PMID:27330567
Using Social Media Data to Identify Potential Candidates for Drug Repurposing: A Feasibility Study. PMID:27311964
A Computational Drug Repositioning Approach for Targeting Oncogenic Transcription Factors. PMID:27264179
Systems Pharmacology Uncovers the Multiple Mechanisms of Xijiao Dihuang Decoction for the Treatment of Viral Hemorrhagic Fever. PMID:27239215
Data integration to prioritize drugs using genomics and curated data. PMID:27231484
Lead identification for the K-Ras protein: virtual screening and combinatorial fragment-based approaches. PMID:27217775
Practical aspects of NGS-based pathways analysis for personalized cancer science and medicine. PMID:27191992
Target identification in Fusobacterium nucleatum by subtractive genomics approach and enrichment analysis of host-pathogen protein-protein interactions. PMID:27176600
Role of Plasmodium vivax Dihydropteroate Synthase Polymorphisms in Sulfa Drug Resistance. PMID:27161627
MOCAT2: a metagenomic assembly, annotation and profiling framework. PMID:27153620
DrugGenEx-Net: a novel computational platform for systems pharmacology and gene expression-based drug repurposing. PMID:27151405
Web-based 3D-visualization of the DrugBank chemical space. PMID:27148409
Chemical entity recognition in patents by combining dictionary-based and statistical approaches. PMID:27141091
Candidate gene prioritization with Endeavour. PMID:27131783
Asparagus cochinchinensis Extract Alleviates Metal Ion-Induced Gut Injury in Drosophila: An In Silico Analysis of Potential Active Constituents. PMID:27123034
Controllability analysis of the directed human protein interaction network identifies disease genes and drug targets. PMID:27091990
The drug-minded protein interaction database (DrumPID) for efficient target analysis and drug development. PMID:27055828
A network-based drug repositioning infrastructure for precision cancer medicine through targeting significantly mutated genes in the human cancer genomes. PMID:27026610
HNdb: an integrated database of gene and protein information on head and neck squamous cell carcinoma. PMID:27013077
DASPfind: new efficient method to predict drug-target interactions. PMID:26985240
HerDing: herb recommendation system to treat diseases using genes and chemicals. PMID:26980517
Identification of Alpha-Adrenergic Agonists as Potential Therapeutic Agents for Dermatomyositis through Drug-Repurposing Using Public Expression Datasets. PMID:26975725
DenguePredict: An Integrated Drug Repositioning Approach towards Drug Discovery for Dengue. PMID:26958268
Drug Repositioning for Cancer Therapy Based on Large-Scale Drug-Induced Transcriptional Signatures. PMID:26954019
Network Analysis of Metabolite GWAS Hits: Implication of CPS1 and the Urea Cycle in Weight Maintenance. PMID:26938218
Characterization of Cardiac Glycoside Natural Products as Potent Inhibitors of DNA Double-Strand Break Repair by a Whole-Cell Double Immunofluorescence Assay. PMID:26927829
Significant impact of miRNA-target gene networks on genetics of human complex traits. PMID:26927695
An Integrative Pharmacogenomic Approach Identifies Two-drug Combination Therapies for Personalized Cancer Medicine. PMID:26916442
1001 Ways to run AutoDock Vina for virtual screening. PMID:26897747
Discovery of novel polyamine analogs with anti-protozoal activity by computer guided drug repositioning. PMID:26891837
Comprehensive Map of Molecules Implicated in Obesity. PMID:26886906
Neighborhood Regularized Logistic Matrix Factorization for Drug-Target Interaction Prediction. PMID:26872142
Mining integrated semantic networks for drug repositioning opportunities. PMID:26844016
Network-based in silico drug efficacy screening. PMID:26831545
Impact of germline and somatic missense variations on drug binding sites. PMID:26810135
Essential proteins and possible therapeutic targets of Wolbachia endosymbiont and development of FiloBase--a comprehensive drug target database for Lymphatic filariasis. PMID:26806463
Core Proteomic Analysis of Unique Metabolic Pathways of Salmonella enterica for the Identification of Potential Drug Targets. PMID:26799565
Prediction of Druggable Proteins Using Machine Learning and Systems Biology: A Mini-Review. PMID:26696900
PROXIMAL: a method for Prediction of Xenobiotic Metabolism. PMID:26695483
A reliable computational workflow for the selection of optimal screening libraries. PMID:26692904
In silico target fishing and pharmacological profiling for the isoquinoline alkaloids of Macleaya cordata (Bo Luo Hui). PMID:26691584
LENS: web-based lens for enrichment and network studies of human proteins. PMID:26680011
Identification of potential drug targets by subtractive genome analysis of Escherichia coli O157:H7: an in silico approach. PMID:26677339
Leveraging big data to transform target selection and drug discovery. PMID:26659699
Systematic Prioritization of Druggable Mutations in ∼5000 Genomes Across 16 Cancer Types Using a Structural Genomics-based Approach. PMID:26657081
Identification of potential inhibitors based on compound proposal contest: Tyrosine-protein kinase Yes as a target. PMID:26607293
Ambiguity of non-systematic chemical identifiers within and between small-molecule databases. PMID:26579214
A Systems Biology-Based Investigation into the Pharmacological Mechanisms of Sheng-ma-bie-jia-tang Acting on Systemic Lupus Erythematosus by Multi-Level Data Integration. PMID:26560501
Local, Controlled Delivery of Local Anesthetics In Vivo from Polymer - Xerogel Composites. PMID:26555665
In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations. PMID:26542807
Predicting drug side effects by multi-label learning and ensemble learning. PMID:26537615
ccmGDB: a database for cancer cell metabolism genes. PMID:26519468
BioDB extractor: customized data extraction system for commonly used bioinformatics databases. PMID:26516349
Inferring Infection Patterns Based on a Connectivity Map of Host Transcriptional Responses. PMID:26508266
FN14 and GRP94 expression are prognostic/predictive biomarkers of brain metastasis outcome that open up new therapeutic strategies. PMID:26497551
Virtual Pharmacist: A Platform for Pharmacogenomics. PMID:26496198
Methods for biological data integration: perspectives and challenges. PMID:26490630
A Double Whammy: Targeting Both Fatty Acid Amide Hydrolase (FAAH) and Cyclooxygenase (COX) To Treat Pain and Inflammation. PMID:26486424
Predicting Pharmacodynamic Drug-Drug Interactions through Signaling Propagation Interference on Protein-Protein Interaction Networks. PMID:26469276
Combining genomic and network characteristics for extended capability in predicting synergistic drugs for cancer. PMID:26412466
Identifying binding hot spots on protein surfaces by mixed-solvent molecular dynamics: HIV-1 protease as a test case. PMID:26385317
Computational drug repositioning for peripheral arterial disease: prediction of anti-inflammatory and pro-angiogenic therapeutics. PMID:26379552
Geroprotectors.org: a new, structured and curated database of current therapeutic interventions in aging and age-related disease. PMID:26342919
Concept Modeling-based Drug Repositioning. PMID:26306277
An integrated structure- and system-based framework to identify new targets of metabolites and known drugs. PMID:26286808
Assessing the Need of Discourse-Level Analysis in Identifying Evidence of Drug-Disease Relations in Scientific Literature. PMID:26262109
Analysing the Effect of Mutation on Protein Function and Discovering Potential Inhibitors of CDK4: Molecular Modelling and Dynamics Studies. PMID:26252490
Synergy Maps: exploring compound combinations using network-based visualization. PMID:26236402
RepurposeVS: A Drug Repurposing-Focused Computational Method for Accurate Drug-Target Signature Predictions. PMID:26234515
OCDB: a database collecting genes, miRNAs and drugs for obsessive-compulsive disorder. PMID:26228432
Label Propagation Prediction of Drug-Drug Interactions Based on Clinical Side Effects. PMID:26196247
Chemical databases: curation or integration by user-defined equivalence? PMID:26194583
Regulation rewiring analysis reveals mutual regulation between STAT1 and miR-155-5p in tumor immunosurveillance in seven major cancers. PMID:26156524
The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets. PMID:26155308
Discovering relations between indirectly connected biomedical concepts. PMID:26150906
Antimicrobial Treatment Options for Granulomatous Mastitis Caused by Corynebacterium Species. PMID:26135858
SInCRe-structural interactome computational resource for Mycobacterium tuberculosis. PMID:26130660
SLC transporters as therapeutic targets: emerging opportunities. PMID:26111766
Insights into the Modulation of Dopamine Transporter Function by Amphetamine, Orphenadrine, and Cocaine Binding. PMID:26106364
Oncogenes and tumor suppressor genes: comparative genomics and network perspectives. PMID:26099335
SANCDB: a South African natural compound database. PMID:26097510
Deciphering Signaling Pathway Networks to Understand the Molecular Mechanisms of Metformin Action. PMID:26083494
Inhibition of Peroxidase Activity of Cytochrome c: De Novo Compound Discovery and Validation. PMID:26078313
Checking the STEP-Associated Trafficking and Internalization of Glutamate Receptors for Reduced Cognitive Deficits: A Machine Learning Approach-Based Cheminformatics Study and Its Application for Drug Repurposing. PMID:26066505
A survey on the computational approaches to identify drug targets in the postgenomic era. PMID:26060814
Pharmacogenomic and clinical data link non-pharmacokinetic metabolic dysregulation to drug side effect pathogenesis. PMID:26055627
DT-Web: a web-based application for drug-target interaction and drug combination prediction through domain-tuned network-based inference. PMID:26050742
A Network-Based Target Overlap Score for Characterizing Drug Combinations: High Correlation with Cancer Clinical Trial Results. PMID:26047322
Novel therapeutics for coronary artery disease from genome-wide association study data. PMID:26044129
Detection and analysis of disease-associated single nucleotide polymorphism influencing post-translational modification. PMID:26043787
Biased random walk model for the prioritization of drug resistance associated proteins. PMID:26039373
A functional biological network centered on XRCC3: a new possible marker of chemoradiotherapy resistance in rectal cancer patients. PMID:26023803
Inhibition of a Putative Dihydropyrimidinase from Pseudomonas aeruginosa PAO1 by Flavonoids and Substrates of Cyclic Amidohydrolases. PMID:25993634
Stimulus-dependent differences in signalling regulate epithelial-mesenchymal plasticity and change the effects of drugs in breast cancer cell lines. PMID:25975820
Pathway-based Biomarkers for Breast Cancer in Proteomics. PMID:25972728
GLASS: a comprehensive database for experimentally validated GPCR-ligand associations. PMID:25971743
Targets of drugs are generally, and targets of drugs having side effects are specifically good spreaders of human interactome perturbations. PMID:25960144
Efficient exploration of pan-cancer networks by generalized covariance selection and interactive web content. PMID:25953855
Structures of aspartate aminotransferases from Trypanosoma brucei, Leishmania major and Giardia lamblia. PMID:25945710
Systems biology of host-microbe metabolomics. PMID:25929487
A modularity-based method reveals mixed modules from chemical-gene heterogeneous network. PMID:25927435
In silico search of energy metabolism inhibitors for alternative leishmaniasis treatments. PMID:25918726
Creation of a free, Internet-accessible database: the Multiple Target Ligand Database. PMID:25897329
Rheumatoid arthritis response to treatment across IgG1 allotype - anti-TNF incompatibility: a case-only study. PMID:25885039
GraphSAW: a web-based system for graphical analysis of drug interactions and side effects using pharmaceutical and molecular data. PMID:25881043
Feature engineering for drug name recognition in biomedical texts: feature conjunction and feature selection. PMID:25861377
A comparative study of disease genes and drug targets in the human protein interactome. PMID:25861037
A molecular structure matching approach to efficient identification of endogenous mammalian biochemical structures. PMID:25859612
How bioinformatics influences health informatics: usage of biomolecular sequences, expression profiles and automated microscopic image analyses for clinical needs and public health. PMID:25825654
Properties of protein drug target classes. PMID:25822509
Colorectal cancer drug target prediction using ontology-based inference and network analysis. PMID:25818893
Optimising chemical named entity recognition with pre-processing analytics, knowledge-rich features and heuristics. PMID:25810777
Recognition of chemical entities: combining dictionary-based and grammar-based approaches. PMID:25810767
Extracting drug-drug interactions from literature using a rich feature-based linear kernel approach. PMID:25796456
Prioritizing therapeutics for lung cancer: an integrative meta-analysis of cancer gene signatures and chemogenomic data. PMID:25786242
Pharmacological classes that extend lifespan of Caenorhabditis elegans. PMID:25784926
A 'rule of 0.5' for the metabolite-likeness of approved pharmaceutical drugs. PMID:25750602
A systems approach to traditional oriental medicine. PMID:25748918
Identifying prognostic features by bottom-up approach and correlating to drug repositioning. PMID:25738841
Genome-wide significant loci: how important are they? Systems genetics to understand heritability of coronary artery disease and other common complex disorders. PMID:25720628
Oncotator: cancer variant annotation tool. PMID:25703262
Multiscale modelling of relationships between protein classes and drug behavior across all diseases using the CANDO platform. PMID:25694071
Systems pharmacology augments drug safety surveillance. PMID:25670520
Developing a molecular roadmap of drug-food interactions. PMID:25668218
Systems pharmacology dissection of the anti-inflammatory mechanism for the medicinal herb Folium eriobotryae. PMID:25636035
FXR antagonism of NSAIDs contributes to drug-induced liver injury identified by systems pharmacology approach. PMID:25631039
A systematic assessment of linking gene expression with genetic variants for prioritizing candidate targets. PMID:25592598
Genome-wide Analysis of Mycoplasma hominis for the Identification of Putative Therapeutic Targets. PMID:25574133
DCDB 2.0: a major update of the drug combination database. PMID:25539768
Insights from systems pharmacology into cardiovascular drug discovery and therapy. PMID:25539592
The application of the open pharmacological concepts triple store (open PHACTS) to support drug discovery research. PMID:25522365
Protein structure annotation resources. PMID:25502191
A chemo-centric view of human health and disease. PMID:25435099
Predicting targets of compounds against neurological diseases using cheminformatic methodology. PMID:25425329
Leveraging existing data for prioritization of the ecological risks of human and veterinary pharmaceuticals to aquatic organisms. PMID:25405975
Assessing variation in the potential susceptibility of fish to pharmaceuticals, considering evolutionary differences in their physiology and ecology. PMID:25405965
GSK-3 modulates cellular responses to a broad spectrum of kinase inhibitors. PMID:25402767
A network biology workflow to study transcriptomics data of the diabetic liver. PMID:25399255
Systematic analysis of new drug indications by drug-gene-disease coherent subnetworks. PMID:25390685
Identification of novel tyrosine kinase inhibitors for drug resistant T315I mutant BCR-ABL: a virtual screening and molecular dynamics simulations study. PMID:25382104
T3DB: the toxic exposome database. PMID:25378312
From microbial gene essentiality to novel antimicrobial drug targets. PMID:25373505
A novel systems pharmacology model for herbal medicine injection: a case using Reduning injection. PMID:25366653
A network-based classification model for deriving novel drug-disease associations and assessing their molecular actions. PMID:25356910
Cancer in silico drug discovery: a systems biology tool for identifying candidate drugs to target specific molecular tumor subtypes. PMID:25349306
Antihypertensive drugs metabolism: an update to pharmacokinetic profiles and computational approaches. PMID:25341854
Functional evaluation of out-of-the-box text-mining tools for data-mining tasks. PMID:25336595
Mg2+ effect on argonaute and RNA duplex by molecular dynamics and bioinformatics implications. PMID:25330448
Intra- and inter-pandemic variations of antiviral, antibiotics and decongestants in wastewater treatment plants and receiving rivers. PMID:25254643
System analysis of LWDH related genes based on text mining in biological networks. PMID:25243143
Integration strategy is a key step in network-based analysis and dramatically affects network topological properties and inferring outcomes. PMID:25243127
Characterizing the pocketome of Mycobacterium tuberculosis and application in rationalizing polypharmacological target selection. PMID:25220818
LabeledIn: cataloging labeled indications for human drugs. PMID:25220766
BalestraWeb: efficient online evaluation of drug-target interactions. PMID:25192741
Virtual screening of natural inhibitors to the predicted HBx protein structure of Hepatitis B Virus using molecular docking for identification of potential lead molecules for liver cancer. PMID:25187683
Human structural proteome-wide characterization of Cyclosporine A targets. PMID:25172926
Network-based analysis reveals distinct association patterns in a semantic MEDLINE-based drug-disease-gene network. PMID:25170419
A systematic approach to identify novel cancer drug targets using machine learning, inhibitor design and high-throughput screening. PMID:25165489
Measurement of small molecule binding kinetics on a protein microarray by plasmonic-based electrochemical impedance imaging. PMID:25153794
Curation and analysis of multitargeting agents for polypharmacological modeling. PMID:25133604
Lean Big Data integration in systems biology and systems pharmacology. PMID:25109570
A phenome-guided drug repositioning through a latent variable model. PMID:25103881
Systematic repurposing screening in xenograft models identifies approved drugs with novel anti-cancer activity. PMID:25093583
A knowledge base for the discovery of function, diagnostic potential and drug effects on cellular and extracellular miRNAs. PMID:25077952
Identification of novel therapeutics for complex diseases from genome-wide association data. PMID:25077696
The Protein Data Bank archive as an open data resource. PMID:25062767
The human plasma membrane peripherome: visualization and analysis of interactions. PMID:25057483
GWAS and drug targets. PMID:25057111
Identifying plausible adverse drug reactions using knowledge extracted from the literature. PMID:25046831
ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability. PMID:25031075
MPGraph: multi-view penalised graph clustering for predicting drug-target interactions. PMID:25014227
Processing biological literature with customizable Web services supporting interoperable formats. PMID:25006225
Quantitative network mapping of the human kinome interactome reveals new clues for rational kinase inhibitor discovery and individualized cancer therapy. PMID:25003367
In Silico target fishing: addressing a "Big Data" problem by ligand-based similarity rankings with data fusion. PMID:24976868
Drug repositioning by integrating target information through a heterogeneous network model. PMID:24974205
Evaluation of novel Saquinavir analogs for resistance mutation compatibility and potential as an HIV-Protease inhibitor drug. PMID:24966525
Exploiting large-scale drug-protein interaction information for computational drug repurposing. PMID:24950817
IIS--Integrated Interactome System: a web-based platform for the annotation, analysis and visualization of protein-metabolite-gene-drug interactions by integrating a variety of data sources and tools. PMID:24949626
Whipworm genome and dual-species transcriptome analyses provide molecular insights into an intimate host-parasite interaction. PMID:24929830
FreeSolv: a database of experimental and calculated hydration free energies, with input files. PMID:24928188
Targeting molecular networks for drug research. PMID:24926314
Exploring the chemical space of multitarget ligands using aligned self-organizing maps. PMID:24900624
DiseaseConnect: a comprehensive web server for mechanism-based disease-disease connections. PMID:24895436
PharmGKB summary: very important pharmacogene information for N-acetyltransferase 2. PMID:24892773
Exploring mechanisms of diet-colon cancer associations through candidate molecular interaction networks. PMID:24886433
Many approved drugs have bioactive analogs with different target annotations. PMID:24871342
DINIES: drug-target interaction network inference engine based on supervised analysis. PMID:24838565
Integrated systems pharmacology analysis of clinical drug-induced peripheral neuropathy. PMID:24827872
Text mining for drug-drug interaction. PMID:24788261
Integrated computational tools for identification of CCR5 antagonists as potential HIV-1 entry inhibitors: homology modeling, virtual screening, molecular dynamics simulations and 3D QSAR analysis. PMID:24762964
Exploring the Phe-Gly dipeptide-derived piperazinone scaffold in the search for antagonists of the thrombin receptor PAR1. PMID:24743938
On InChI and evaluating the quality of cross-reference links. PMID:24742140
Crystal structure of the transcriptional regulator Rv0678 of Mycobacterium tuberculosis. PMID:24737322
TCMSP: a database of systems pharmacology for drug discovery from herbal medicines. PMID:24735618
Label-free drug discovery. PMID:24723889
Chemical, target, and bioactive properties of allosteric modulation. PMID:24699297
A structure-based model for predicting serum albumin binding. PMID:24691448
Network-assisted prediction of potential drugs for addiction. PMID:24689033
Exploring compound promiscuity patterns and multi-target activity spaces. PMID:24688751
Chemical structure identification in metabolomics: computational modeling of experimental features. PMID:24688698
Prediction of individualized therapeutic vulnerabilities in cancer from genomic profiles. PMID:24665131
Machine learning-based prediction of drug-drug interactions by integrating drug phenotypic, therapeutic, chemical, and genomic properties. PMID:24644270
Prospective molecular profiling of canine cancers provides a clinically relevant comparative model for evaluating personalized medicine (PMed) trials. PMID:24637659
VNP: Interactive Visual Network Pharmacology of Diseases, Targets, and Drugs. PMID:24622768
Drug2Gene: an exhaustive resource to explore effectively the drug-target relation network. PMID:24618344
The Semanticscience Integrated Ontology (SIO) for biomedical research and knowledge discovery. PMID:24602174
Chemoinformatic analysis as a tool for prioritization of trypanocidal marine derived lead compounds. PMID:24599097
A network pharmacology approach to understanding the mechanisms of action of traditional medicine: Bushenhuoxue formula for treatment of chronic kidney disease. PMID:24598793
Identification of levothyroxine antichagasic activity through computer-aided drug repurposing. PMID:24592161
Automated detection of off-label drug use. PMID:24586689
Integrated genomic and prospective clinical studies show the importance of modular pleiotropy for disease susceptibility, diagnosis and treatment. PMID:24571673
Chemogenomics knowledgebased polypharmacology analyses of drug abuse related G-protein coupled receptors and their ligands. PMID:24567719
A systems biology approach to identify intelligence quotient score-related genomic regions, and pathways relevant to potential therapeutic treatments. PMID:24566931
Inferring protein domains associated with drug side effects based on drug-target interaction network. PMID:24565527
Genes associated with genotype-specific DNA methylation in squamous cell carcinoma as candidate drug targets. PMID:24565165
Computational drug repositioning through heterogeneous network clustering. PMID:24564976
HMPAS: Human Membrane Protein Analysis System. PMID:24564858
KCF-S: KEGG Chemical Function and Substructure for improved interpretability and prediction in chemical bioinformatics. PMID:24564846
Analysis of schizophrenia and hepatocellular carcinoma genetic network with corresponding modularity and pathways: novel insights to the immune system. PMID:24564241
A pipeline to extract drug-adverse event pairs from multiple data sources. PMID:24559132
Human transporter database: comprehensive knowledge and discovery tools in the human transporter genes. PMID:24558441
Interaction network among functional drug groups. PMID:24555875
Navigating the multilayered organization of eukaryotic signaling: a new trend in data integration. PMID:24550716
Proposal for a new therapy for drug-resistant malaria using Plasmodium synthetic lethality inference. PMID:24533301
Comparing the Chemical Structure and Protein Content of ChEMBL, DrugBank, Human Metabolome Database and the Therapeutic Target Database. PMID:24533037
RNAi-mediated silencing of MLL-AF9 reveals leukemia-associated downstream targets and processes. PMID:24517546
DRUGSURV: a resource for repositioning of approved and experimental drugs in oncology based on patient survival information. PMID:24503543
Influence networks based on coexpression improve drug target discovery for the development of novel cancer therapeutics. PMID:24495353
The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation. PMID:24485002
Minimum information about a biofilm experiment (MIABiE): standards for reporting experiments and data on sessile microbial communities living at interfaces. PMID:24478124
Identifying tinnitus-related genes based on a side-effect network analysis. PMID:24477090
Network reconstruction of platelet metabolism identifies metabolic signature for aspirin resistance. PMID:24473230
Two- and three-dimensional rings in drugs. PMID:24472495
Combinatorial therapy discovery using mixed integer linear programming. PMID:24463180
Drug targets for cell cycle dysregulators in leukemogenesis: in silico docking studies. PMID:24454966
Identifying druggable targets by protein microenvironments matching: application to transcription factors. PMID:24452614
Using semantic predications to uncover drug-drug interactions in clinical data. PMID:24448204
An Overview of the Challenges in Designing, Integrating, and Delivering BARD: A Public Chemical-Biology Resource and Query Portal for Multiple Organizations, Locations, and Disciplines. PMID:24441647
Network understanding of herb medicine via rapid identification of ingredient-target interactions. PMID:24429698
ISAAC - InterSpecies Analysing Application using Containers. PMID:24428905
Crystal structure of the transcriptional regulator Rv1219c of Mycobacterium tuberculosis. PMID:24424575
Integrative radiation systems biology. PMID:24411063
16S rRNA gene pyrosequencing reveals shift in patient faecal microbiota during high-dose chemotherapy as conditioning regimen for bone marrow transplantation. PMID:24402367
Prediction of novel drug indications using network driven biological data prioritization and integration. PMID:24397863
Genetics of rheumatoid arthritis contributes to biology and drug discovery. PMID:24390342
B-cell lymphoma gene regulatory networks: biological consistency among inference methods. PMID:24379827
A Module Analysis Approach to Investigate Molecular Mechanism of TCM Formula: A Trial on Shu-feng-jie-du Formula. PMID:24376467
Entropic and enthalpic contributions to stereospecific ligand binding from enhanced sampling methods. PMID:24372516
Amyloid-precursor-protein-lowering small molecules for disease modifying therapy of Alzheimer's disease. PMID:24367508
Constructing and characterizing a bioactive small molecule and microRNA association network for Alzheimer's disease. PMID:24352679
Design and experimental approach to the construction of a human signal-molecule-profiling database. PMID:24351788
CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology. PMID:24344970
The receptor binding domain of MERS-CoV: the dawn of vaccine and treatment development. PMID:24342026
Improving structural similarity based virtual screening using background knowledge. PMID:24341870
CyTargetLinker: a cytoscape app to integrate regulatory interactions in network analysis. PMID:24340000
A network inference method for large-scale unsupervised identification of novel drug-drug interactions. PMID:24339767
Determining molecular predictors of adverse drug reactions with causality analysis based on structure learning. PMID:24334612
Multiplex cytological profiling assay to measure diverse cellular states. PMID:24312513
Automated Detection of Systematic Off-label Drug Use in Free Text of Electronic Medical Records. PMID:24303308
Extending the "web of drug identity" with knowledge extracted from United States product labels. PMID:24303301
Drug Intervention Response Predictions with PARADIGM (DIRPP) identifies drug resistant cancer cell lines and pathway mechanisms of resistance. PMID:24297540
ASD v2.0: updated content and novel features focusing on allosteric regulation. PMID:24293647
STITCH 4: integration of protein-chemical interactions with user data. PMID:24293645
Predicting drug-target interactions using probabilistic matrix factorization. PMID:24289468
A CTD-Pfizer collaboration: manual curation of 88,000 scientific articles text mined for drug-disease and drug-phenotype interactions. PMID:24288140
Partial inhibition and bilevel optimization in flux balance analysis. PMID:24286232
Can the anti-inflammatory activities of β2-agonists be harnessed in the clinical setting? PMID:24285920
Pharmacokinetics of drugs in cachectic patients: a systematic review. PMID:24282510
Controllability in cancer metabolic networks according to drug targets as driver nodes. PMID:24282504
The contribution of lysosomotropism to autophagy perturbation. PMID:24278483
Predicting drug-target interactions using drug-drug interactions. PMID:24278248
The Three Catecholics Benserazide, Catechol and Pyrogallol are GPR35 Agonists. PMID:24276120
Gene3D: Multi-domain annotations for protein sequence and comparative genome analysis. PMID:24270792
Exploring drug-target interaction networks of illicit drugs. PMID:24268016
SASD: the Synthetic Alternative Splicing Database for identifying novel isoform from proteomics. PMID:24267658
ArchDB 2014: structural classification of loops in proteins. PMID:24265221
Therapeutic target database update 2014: a resource for targeted therapeutics. PMID:24265219
Prediction of drug-target interactions for drug repositioning only based on genomic expression similarity. PMID:24244130
FireDB: a compendium of biological and pharmacologically relevant ligands. PMID:24243844
The Reactome pathway knowledgebase. PMID:24243840
Deorphanizing the human transmembrane genome: A landscape of uncharacterized membrane proteins. PMID:24241348
The IUPHAR/BPS Guide to PHARMACOLOGY: an expert-driven knowledgebase of drug targets and their ligands. PMID:24234439
Discovering disease-disease associations by fusing systems-level molecular data. PMID:24232732
The transporter classification database. PMID:24225317
A Drug-Target Network-Based Approach to Evaluate the Efficacy of Medicinal Plants for Type II Diabetes Mellitus. PMID:24223610
UniHI 7: an enhanced database for retrieval and interactive analysis of human molecular interaction networks. PMID:24214987
DrugBank 4.0: shedding new light on drug metabolism. PMID:24203711
SMPDB 2.0: big improvements to the Small Molecule Pathway Database. PMID:24203708
Perturbation of the mutated EGFR interactome identifies vulnerabilities and resistance mechanisms. PMID:24189400
DrugMint: a webserver for predicting and designing of drug-like molecules. PMID:24188205
The functional therapeutic chemical classification system. PMID:24177719
Mouse model phenotypes provide information about human drug targets. PMID:24158600
Engineered reversal of drug resistance in cancer cells--metastases suppressor factors as change agents. PMID:24157835
PDBsum additions. PMID:24153109
Prediction of the P. falciparum target space relevant to malaria drug discovery. PMID:24146604
A pharmacological network for lifespan extension in Caenorhabditis elegans. PMID:24134630
High accuracy in silico sulfotransferase models. PMID:24129576
Pathways of Toxicity. PMID:24127042
DGIdb: mining the druggable genome. PMID:24122041
Antibacterial mechanisms identified through structural systems pharmacology. PMID:24112686
Characterization of schizophrenia adverse drug interactions through a network approach and drug classification. PMID:24089679
Drug repositioning for orphan genetic diseases through Conserved Anticoexpressed Gene Clusters (CAGCs). PMID:24088245
Molecular-guided therapy predictions reveal drug resistance phenotypes and treatment alternatives in malignant peripheral nerve sheath tumors. PMID:24040940
PainNetworks: a web-based resource for the visualisation of pain-related genes in the context of their network associations. PMID:24036287
Using molecular features of xenobiotics to predict hepatic gene expression response. PMID:24010729
In silico enzymatic synthesis of a 400,000 compound biochemical database for nontargeted metabolomics. PMID:23991755
Functional comparison between genes dysregulated in ulcerative colitis and colorectal carcinoma. PMID:23991021
MONA - Interactive manipulation of molecule collections. PMID:23985157
Navigating traditional chinese medicine network pharmacology and computational tools. PMID:23983798
Systematic mining of analog series with related core structures in multi-target activity space. PMID:23975272
Open-source approaches for the repurposing of existing or failed candidate drugs: learning from and applying the lessons across diseases. PMID:23966771
How Far Could We Go with Open Data - A Case Study for TRPV1 Antagonists. PMID:23956804
Combining evidence of preferential gene-tissue relationships from multiple sources. PMID:23950964
Using linked data for mining drug-drug interactions in electronic health records. PMID:23920643
MelanomaDB: A Web Tool for Integrative Analysis of Melanoma Genomic Information to Identify Disease-Associated Molecular Pathways. PMID:23875173
Target essentiality and centrality characterize drug side effects. PMID:23874169
In silico synteny based comparative genomics approach for identification and characterization of novel therapeutic targets in Chlamydophila pneumoniae. PMID:23861566
Bioinformatics for spermatogenesis: annotation of male reproduction based on proteomics. PMID:23852026
T2D@ZJU: a knowledgebase integrating heterogeneous connections associated with type 2 diabetes mellitus. PMID:23846596
JBioWH: an open-source Java framework for bioinformatics data integration. PMID:23846595
Evaluation and optimisation of current milrinone prescribing for the treatment and prevention of low cardiac output syndrome in paediatric patients after open heart surgery using a physiology-based pharmacokinetic drug-disease model. PMID:23839530
Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology. PMID:23826885
A multi-site feasibility study for personalized medicine in canines with osteosarcoma. PMID:23815880
Predicting drug-target interactions using restricted Boltzmann machines. PMID:23812976
Drug Promiscuity in PDB: Protein Binding Site Similarity Is Key. PMID:23805191
Integrative relational machine-learning for understanding drug side-effect profiles. PMID:23802887
Predicting the protein targets for athletic performance-enhancing substances. PMID:23800040
PiHelper: an open source framework for drug-target and antibody-target data. PMID:23766416
Network pharmacology: a new approach for chinese herbal medicine research. PMID:23762149
DigSee: Disease gene search engine with evidence sentences (version cancer). PMID:23761452
Drug repurposing: mining protozoan proteomes for targets of known bioactive compounds. PMID:23757409
Branched motifs enable long-range interactions in signaling networks through retrograde propagation. PMID:23741327
VisANT 4.0: Integrative network platform to connect genes, drugs, diseases and therapies. PMID:23716640
A structural chemogenomics analysis of aminergic GPCRs: lessons for histamine receptor ligand design. PMID:23713847
Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction. PMID:23704901
DrugMap Central: an on-line query and visualization tool to facilitate drug repositioning studies. PMID:23681121
A semi-supervised method for drug-target interaction prediction with consistency in networks. PMID:23667553
GeneSetDB: A comprehensive meta-database, statistical and visualisation framework for gene set analysis. PMID:23650583
Use of natural products as chemical library for drug discovery and network pharmacology. PMID:23638153
Network characteristic analysis of ADR-related proteins and identification of ADR-ADR associations. PMID:23625301
What is the likelihood of an active compound to be promiscuous? Systematic assessment of compound promiscuity on the basis of PubChem confirmatory bioassay data. PMID:23605807
Druggable chemical space and enumerative combinatorics. PMID:23594604
Clinical analysis and interpretation of cancer genome data. PMID:23589549
Genome-scale screening of drug-target associations relevant to Ki using a chemogenomics approach. PMID:23577055
Finding type 2 diabetes causal single nucleotide polymorphism combinations and functional modules from genome-wide association data. PMID:23566118
Generation and application of drug indication inference models using typed network motif comparison analysis. PMID:23566076
Extrapolating the effect of deleterious nsSNPs in the binding adaptability of flavopiridol with CDK7 protein: a molecular dynamics approach. PMID:23561625
A systematic in silico search for target similarity identifies several approved drugs with potential activity against the Plasmodium falciparum apicoplast. PMID:23555651
Systematic prediction of pharmacodynamic drug-drug interactions through protein-protein-interaction network. PMID:23555229
Integrative analysis of complex cancer genomics and clinical profiles using the cBioPortal. PMID:23550210
Identification and characterization of potential therapeutic candidates in emerging human pathogen Mycobacterium abscessus: a novel hierarchical in silico approach. PMID:23527108
A statistical framework for improving genomic annotations of prokaryotic essential genes. PMID:23520492
Drug target predictions based on heterogeneous graph inference. PMID:23424111
Linking proteomic and transcriptional data through the interactome and epigenome reveals a map of oncogene-induced signaling. PMID:23408876
Benchmarking human protein complexes to investigate drug-related systems and evaluate predicted protein complexes. PMID:23405067
A detailed physiologically based model to simulate the pharmacokinetics and hormonal pharmacodynamics of enalapril on the circulating endocrine Renin-Angiotensin-aldosterone system. PMID:23404365
A two-step drug repositioning method based on a protein-protein interaction network of genes shared by two diseases and the similarity of drugs. PMID:23390352
Genome of the Chinese tree shrew. PMID:23385571
Structure and dynamics of molecular networks: a novel paradigm of drug discovery: a comprehensive review. PMID:23384594
Exoproteome and secretome derived broad spectrum novel drug and vaccine candidates in Vibrio cholerae targeted by Piper betel derived compounds. PMID:23382822
Drug repurposing screen reveals FDA-approved inhibitors of human HMG-CoA reductase and isoprenoid synthesis that block Cryptosporidium parvum growth. PMID:23380723
The evolutionary rate of antibacterial drug targets. PMID:23374913
An integrated pharmacokinetics ontology and corpus for text mining. PMID:23374886
Systematic analysis of somatic mutations in phosphorylation signaling predicts novel cancer drivers. PMID:23340843
The Internet as Scientific Knowledge Base: Navigating the Chem-Bio Space. PMID:23293679
Multiple virtual screening approaches for finding new hepatitis C virus RNA-dependent RNA polymerase inhibitors: structure-based screens and molecular dynamics for the pursue of new poly pharmacological inhibitors. PMID:23282180
An approach to identifying drug resistance associated mutations in bacterial strains. PMID:23281931
Helminth secretome database (HSD): a collection of helminth excretory/secretory proteins predicted from expressed sequence tags (ESTs). PMID:23281827
Polypharmacology: drug discovery for the future. PMID:23272792
Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. PMID:23269503
Extraction of potential adverse drug events from medical case reports. PMID:23256479
Discovery of potent, selective multidrug and toxin extrusion transporter 1 (MATE1, SLC47A1) inhibitors through prescription drug profiling and computational modeling. PMID:23241029
Consistency of systematic chemical identifiers within and between small-molecule databases. PMID:23237381
Structure-function studies with G protein-coupled receptors as a paradigm for improving drug discovery and development of therapeutics. PMID:23213015
Identification of pharmacological targets in amyotrophic lateral sclerosis through genomic analysis of deregulated genes and pathways. PMID:23204922
NetwoRx: connecting drugs to networks and phenotypes in Saccharomyces cerevisiae. PMID:23203867
StreptomeDB: a resource for natural compounds isolated from Streptomyces species. PMID:23193280
ChemProt-2.0: visual navigation in a disease chemical biology database. PMID:23185041
The chemical interactome space between the human host and the genetically defined gut metabotypes. PMID:23178670
Bioclipse-R: integrating management and visualization of life science data with statistical analysis. PMID:23178637
WholeCellKB: model organism databases for comprehensive whole-cell models. PMID:23175606
DcGO: database of domain-centric ontologies on functions, phenotypes, diseases and more. PMID:23161684
The ConsensusPathDB interaction database: 2013 update. PMID:23143270
A systematic model of the LC-MS proteomics pipeline. PMID:23134670
C²Maps: a network pharmacology database with comprehensive disease-gene-drug connectivity relationships. PMID:23134618
Enzyme informatics. PMID:23116471
Characterization of flavonol inhibition of DnaB helicase: real-time monitoring, structural modeling, and proposed mechanism. PMID:23091356
How promiscuous are pharmaceutically relevant compounds? A data-driven assessment. PMID:23090085
Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software. PMID:23088273
IUPHAR-DB: updated database content and new features. PMID:23087376
IPAD: the Integrated Pathway Analysis Database for Systematic Enrichment Analysis. PMID:23046449
Identification and characterization of carprofen as a multitarget fatty acid amide hydrolase/cyclooxygenase inhibitor. PMID:23043222
Exploring chemical space for drug discovery using the chemical universe database. PMID:23019491
Online tools for bioinformatics analyses in nutrition sciences. PMID:22983844
TARGETgene: a tool for identification of potential therapeutic targets in cancer. PMID:22952662
Identification of drugs inducing phospholipidosis by novel in vitro data. PMID:22945602
An overview of computational life science databases & exchange formats of relevance to chemical biology research. PMID:22934944
Predicting and characterizing selective multiple drug treatments for metabolic diseases and cancer. PMID:22932283
Comparative genomics analysis of Mycobacterium ulcerans for the identification of putative essential genes and therapeutic candidates. PMID:22912793
Literature based drug interaction prediction with clinical assessment using electronic medical records: novel myopathy associated drug interactions. PMID:22912565
In vivo-validated essential genes identified in Acinetobacter baumannii by using human ascites overlap poorly with essential genes detected on laboratory media. PMID:22911967
Computational analysis and predictive modeling of small molecule modulators of microRNA. PMID:22889302
Phenol-Explorer 2.0: a major update of the Phenol-Explorer database integrating data on polyphenol metabolism and pharmacokinetics in humans and experimental animals. PMID:22879444
Identification of a novel Baeyer-Villiger monooxygenase from Acinetobacter radioresistens: close relationship to the Mycobacterium tuberculosis prodrug activator EtaA. PMID:22862894
Rationalizing structure and target relationships between current drugs. PMID:22826035
Prediction of chemical-protein interactions network with weighted network-based inference method. PMID:22815915
CIDeR: multifactorial interaction networks in human diseases. PMID:22809392
New insights into mechanisms of therapeutic effects of antimalarial agents in SLE. PMID:22801982
Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules. PMID:22798729
Drug-drug relationship based on target information: application to drug target identification. PMID:22784569
HEMD: an integrated tool of human epigenetic enzymes and chemical modulators for therapeutics. PMID:22761927
Genes2FANs: connecting genes through functional association networks. PMID:22748121
Public domain databases for medicinal chemistry. PMID:22731701
Large-scale prediction of adverse drug reactions using chemical, biological, and phenotypic properties of drugs. PMID:22718037
Identifying mechanism-of-action targets for drugs and probes. PMID:22711801
Identifying aberrant pathways through integrated analysis of knowledge in pharmacogenomics. PMID:22711793
Mass spectrometry-based metabolomics to elucidate functions in marine organisms and ecosystems. PMID:22690147
Possible links between sickle cell crisis and pentavalent antimony. PMID:22665619
Stereoselective and regiospecific hydroxylation of ketamine and norketamine. PMID:22612619
Relax with CouchDB--into the non-relational DBMS era of bioinformatics. PMID:22609849
Natural product-likeness score revisited: an open-source, open-data implementation. PMID:22607271
Prediction of drug-target interactions and drug repositioning via network-based inference. PMID:22589709
In-silico predictive mutagenicity model generation using supervised learning approaches. PMID:22587596
ZINC: a free tool to discover chemistry for biology. PMID:22587354
Three-dimensional structures of membrane proteins from genomic sequencing. PMID:22579045
Determination of minimal transcriptional signatures of compounds for target prediction. PMID:22574917
Categorization of metabolome in bacterial systems. PMID:22553387
Bioinformatics and variability in drug response: a protein structural perspective. PMID:22552919
Chemocentric informatics approach to drug discovery: identification and experimental validation of selective estrogen receptor modulators as ligands of 5-hydroxytryptamine-6 receptors and as potential cognition enhancers. PMID:22537153
Integrated inference and analysis of regulatory networks from multi-level measurements. PMID:22482944
Systems analysis of inflammatory bowel disease based on comprehensive gene information. PMID:22480395
Study of drug function based on similarity of pathway fingerprint. PMID:22426982
The transcriptome analysis of Strongyloides stercoralis L3i larvae reveals targets for intervention in a neglected disease. PMID:22389732
Chemical genetics and its potential in cardiac stem cell therapy. PMID:22385148
Predicting adverse side effects of drugs. PMID:22369493
Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes. PMID:22366954
Drug-target network in myocardial infarction reveals multiple side effects of unrelated drugs. PMID:22355571
Quantifying the chemical beauty of drugs. PMID:22270643
Serendipity in anticancer drug discovery. PMID:22247822
Bioinformatics for personal genome interpretation. PMID:22247263
Whole-genome sequence of Schistosoma haematobium. PMID:22246508
Guidelines for information about therapy experiments: a proposal on best practice for recording experimental data on cancer therapy. PMID:22226027
Prediction of drug combinations by integrating molecular and pharmacological data. PMID:22219721
Modulating protein-protein interactions with small molecules: the importance of binding hotspots. PMID:22198293
Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps). PMID:22194678
Network systems biology for targeted cancer therapies. PMID:22176777
HOMER: a human organ-specific molecular electronic repository. PMID:22165817
In-silico human genomics with GeneCards. PMID:22155609
Gene3D: a domain-based resource for comparative genomics, functional annotation and protein network analysis. PMID:22139938
Nematode.net update 2011: addition of data sets and tools featuring next-generation sequencing data. PMID:22139919
AutismKB: an evidence-based knowledgebase of autism genetics. PMID:22139918
TDR Targets: a chemogenomics resource for neglected diseases. PMID:22116064
DNAtraffic--a new database for systems biology of DNA dynamics during the cell life. PMID:22110027
From pharmacogenomic knowledge acquisition to clinical applications: the PharmGKB as a clinical pharmacogenomic biomarker resource. PMID:22103613
STITCH 3: zooming in on protein-chemical interactions. PMID:22075997
SuperTarget goes quantitative: update on drug-target interactions. PMID:22067455
Predicting the in vivo mechanism of action for drug leads using NMR metabolomics. PMID:22007661
Insights into the complex formed by matrix metalloproteinase-2 and alloxan inhibitors: molecular dynamics simulations and free energy calculations. PMID:21998672
Prioritizing cancer-related genes with aberrant methylation based on a weighted protein-protein interaction network. PMID:21985575
Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery. PMID:21948793
ChEMBL: a large-scale bioactivity database for drug discovery. PMID:21948594
Bioinformatics and systems biology of the lipidome. PMID:21939287
Chemical structural novelty: on-targets and off-targets. PMID:21916467
Distinct functional and conformational states of the human lymphoid tyrosine phosphatase catalytic domain can be targeted by choice of the inhibitor chemotype. PMID:21904909
PATRIC: the comprehensive bacterial bioinformatics resource with a focus on human pathogenic species. PMID:21896772
A retrosynthetic biology approach to metabolic pathway design for therapeutic production. PMID:21819595
Trends in the exploitation of novel drug targets. PMID:21804595
The Translational Medicine Ontology and Knowledge Base: driving personalized medicine by bridging the gap between bench and bedside. PMID:21624155
Influencing uptake and localization of aminoglycoside-functionalized peptoids. PMID:21611644
PubChem3D: Similar conformers. PMID:21554721

http://dx.doi.org/10.1093/nar/gkx1037

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drug
metasource: Fairsharing.org
version: FAIRsharing.org: DrugBank; DrugBank; DOI: https://doi.org/10.25504/FAIRsharing.353yat; Last edited: Jan. 8, 2019, 1:17 p.m.; Last accessed: Jan 03 2022 7:06 p.m.

protein
metasource: Fairsharing.org
version: FAIRsharing.org: DrugBank; DrugBank; DOI: https://doi.org/10.25504/FAIRsharing.353yat; Last edited: Jan. 8, 2019, 1:17 p.m.; Last accessed: Jan 03 2022 7:06 p.m.

other molecular biology databases
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657

drugs and drug design
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657

small molecules
metasource: bio.tools
version: extracted_at: 2022-11-04T11:36:09.791462

medicinal chemistry
metasource: bio.tools
version: extracted_at: 2022-11-04T11:36:09.791462

drug discovery
metasource: bio.tools
version: extracted_at: 2022-11-04T11:36:09.791462

pharmacology
metasource: bio.tools
version: extracted_at: 2022-11-04T11:36:09.791462

cheminformatics
metasource: bio.tools
version: extracted_at: 2022-11-04T11:36:09.791462

drug protein molecular biology drug small molecule medicinal chemistry drug discovery pharmacology cheminformatics

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