Tag: medicinal chemistry

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

TDR Targets integrates chemical and genomic information and allows users to prioritize targets and compounds to develop and repurpose new drugs and chemical tools for human pathogens. The TDR Target Project was started in 2005 after a call for applic ...

The Therapeutic Target Database provides information about therapeutic protein and nucleic acid targets, the targeted disease, pathway information and the corresponding drugs directed at each of these targets. Also included in this database are links ...

Drug-related information: medical indications, adverse drug effects, drug metabolism and Gene Ontology terms of the target proteins.

BindingDB enables research by making a growing collection of high-quality, quantitative, protein-ligand binding data findable and usable. Funded by NIGMS/NIH.

The Chemical Probes Portal is an online open access catalog of annotated small molecule inhibitors, agonists and other chemical tools for biological research and preclinical drug discovery. Annotations for are extensive and distinguish between activi ...

Kinase-Ligand Interaction Fingerprints and Structures database (KLIFS) is a database that revolves around the protein structure of catalytic kinase domains and the way kinase inhibitors can interact with them. Based on the underlying systematic and c ...

canSAR is an integrated cancer research and drug discovery resource that brings together large-scale data from different disciplines and allows query and exploration to help cancer research and drug discovery.

POcket Similarity Search Using Multiple-Sketches (PoSSuM) includes all the discovered protein-small molecule binding site pairs with annotations of various types (e.g., UniProt, CATH, SCOP, SCOPe, EC number and Gene ontology). PoSSuM enables rapid ex ...

Protein-protein and drug-protein interactions for studies of drug repositioning

Allostery is the most direct and efficient way for regulation of biological macromolecule function induced by the binding of a ligand at an allosteric site topographically distinct from the orthosteric site. Due to the inherent high receptor selectiv ...

Drug2Gene is a free multi-species drug-target knowledge base. It contains integrated and unified data of publicly available relations between drugs/compounds and their gene/protein targets gathered from 20 publicly available bio- and chemoinformatics ...

A resource for computational drug design and discovery

Comprehensive database of fragments linking metabolites, toxic molecules and drugs

An acronym for the project "A pipeline for the discovery, sustainable production and commercial utilisation of known and novel high-value triterpenes with new or superior biological activities”. This is an EU-funded collaborative project on establish ...

Mycobacterium tuberculosis protein druggability database

A database protal for drug target predictions based knowledge graph embeddings.

An Interactive Database for Exploring and Developing RNA-Targeted Chemical Probes. R-BIND: The RNA-Targeted BIoactive ligaNd Database. The dataset includes only bioactive ligands with demonstrated activity in cell culture and/or animal models. This ...

The Ontology of Drug Adverse Events (ODAE) is a biomedical ontology in the area of drug adverse events, developed by following OBO Foundry principles (e.g., openness, collaboration).

CORDITE is The Curated CORona Drug InTERactions Database for SARS-CoV-2. CORDITE aggregates all available knowledge on potential drugs for SARS-CoV-2. Since the outbreak in 2019, researchers are trying to find effective drugs against the SARS-CoV-2 v ...

CoronaVIR is a Web-Based Platform on Coronavirus Disease-19 to Maintain Predicted Diagnostic, Drug, and Vaccine Candidates.

Covalent Inhibitor DataBase

Drug-peptide conjugates

A comprehensive database and analytical platform to dissect the modification of drugs on lncRNA expression

The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method. FMODB: The database of quantum mechanical data based on the FMO method.

An integrated resource for metalloenzyme-ligand associations | The Metalloenzyme-Ligand Association Database (MeLAD)

Integrated Gene and Drug Database for Head and Neck Cancer.

PepTherDia is a database and tool for structural composition analysis of approved peptide therapeutics and diagnostics. Manually curated database containing a searchable list of approved peptide drugs and diagnostic agents. On these compounds, we hav ...

SwissSidechain is a structural and molecular mechanics database of hundreds of non-natural amino-acid sidechains that can be used to study in silico their insertion into natural peptides or proteins.

A database of molecular replacements for ligand design

A Crowd-Sourced, Natural Product Screening Library for Exploring Biological Space.

KinaFrag is an integrated database to explore the kinase-ligand fragment interaction space. KinaFrag explores the kinase-ligand fragment interaction space for selective kinase inhibitor discovery.

The database revolves around the protein structure of catalytic PDE domains and the way PDE inhibitors can interact with them. It contains a systematic analysis of all phosphodiesterase (PDE) catalytic domain crystal structures present in the Protein ...

Directory of computational drug design tools, containing many links to databases, chemical structure representation, molecular modeling, homology modeling, binding site prediction, docking, screening, target prediction, ligand design, binding free en ...

ZINClick is a virtual combinatorial database of over 16 million of 1,4-disubstituted-1,2,3-triazoles (Molecular Weight < 1000), each can be easily synthesized and it is at the same time new and patentable!

GPCRmd uncovers the dynamics of the 3D-GPCRome. The online resource for GPCR simulations. GPCRmd is an online platform with web-based visualization capabilities and a comprehensive analysis toolbox that allows scientists from any discipline to visu ...

A Comprehensive Database for Biased GPCR Ligands | A manually curated database of biased GPCR ligands | BiasDB[1] is a manually curated database containing all published biased GPCR ligands. BiasDB currently contains 615 bias cases of signaling bias ...

Dr AFC is a tool for drug repositioning through anti-fibrosis characteristic.

COlleCtion of Open Natural prodUcTs (COCONUT): an aggregated dataset of elucidated and predicted NPs collected from open sources and a web interface to browse, search and easily and quickly download ntural products (NPs). NPs are small molecules prod ...

NICEdrug.ch is a resource allowing systematic and large-scale computational analysis of drug biochemistry (metabolic precursors or prodrugs and metabolic fate or degradation), enzymatic targets, and toxicity in the context of cellular metabolism, i.e ...

The mission of the platform is to enable access for academic projects towards experiments in high-throughput without loss of IP and on a cost basis, which does not restrict access towards HTS usage. The FMP hosts the central open access technology pl ...

A Manually Curated Database Dedicated to Hybrid Molecules for Chemical Biology and Drug Discovery | Hybrid Molecules is defined as the design of new chemical molecule that hybridizes two or more pharmacophoric moieties from known identical or non-ide ...