Tag: cheminformatics


Found 31 sources
Source Match ReputationScore*

ChEMBL


ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
100%

DrugBank


The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug data with comprehensive drug target information.
87%

SuperTarget


Drug-related information: medical indications, adverse drug effects, drug metabolism and Gene Ontology terms of the target proteins.
61%

MetaNetX


MetaNetX/MNXref is a database for reconciliation of metabolites and biochemical reactions to bring together genome-scale metabolic networks. The tools developed at MetaNetX are useful for accessing, analysing and manipulating metabolic networks. Meta ...
55%

Kinase-Ligand Interaction Fingerprints and Structures database


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 ...
54%

Golm Metabolome Database


The Golm Metabolome Database (GMD) provides gas chromatography (GC) mass spectrometry (MS) reference spectra, reference metabolite profiles and tools for one of the most widespread routine technologies applied to the large scale screening and discove ...
50%

University of Minnesota Biocatalysis/Biodegradation Database


This database contains information on microbial biocatalytic reactions and biodegradation pathways for primarily xenobiotic, chemical compounds. The goal of the EAWAG-BBD is to provide information on microbial enzyme-catalyzed reactions that are impo ...
44%

R-BIND


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 ...
38%

IDSM


IDSM is an integrated database of small molecules.
38%

ChemSpider


ChemSpider is a freely available collection of compound data from across the web, which aggregates chemical structures and their associated information into a single searchable repository entry. These entries are supplemented with additional properti ...
38%

RetroRules


RetroRules is a database of reaction rules for metabolic pathway discovery and metabolic engineering. RetroRules provides a complete set of reaction rules, extracted from public databases and expressed in the community-standard SMARTS format, augment ...
38%

Catalysis-hub.org


A web-platform for sharing data and software for computational catalysis research.
34%

MMsINC


Database of commercially-available compounds for virtual screening and chemoinformatics
34%

SwissBioisostere


A database of molecular replacements for ligand design
34%

SLTChemDB


Database of Chemical Constitutents of Smokeless Tobacco Products.
31%

SkinSensDB


Curated database for skin sensitization assays.
31%

HAMdb


Database of human autophagy modulators with specific pathway and disease information.
31%

NPCARE


The Database of Natural Products for CAncer gene REgulation in Cancer Types.
31%

CompoundDB4j


CompoundDB4j is an Integrated Drug Resource of Heterogeneous Chemical Databases.
31%

Open PHACTS Chemistry Registry System


Database of compounds registered in the Open PHACTS platform, with structure similarity search. Look up chemical properties (SMILES).
31%

NeurotoxKb


Compilation, curation and exploration of a knowledgebase of environmental neurotoxicants specific to mammals. Neurotoxicants are an important class of hazardous chemicals.
31%

FRCD


FRCD (Food Risk Component Database) is a comprehensive food risk component database with molecular scaffold, chemical diversity, toxicity, and biodegradability analysis.
31%

ATLASx


ATLASx is a computational map for the exploration of biochemical space ATLASx databases explore potential biochemical reactions within different chemical scopes: bioDB, bioATLAS, and chemATLAS.
31%

ExCAPE-DB


Integrated large scale dataset facilitating Big Data analysis in chemogenomics.
31%

S2RSLDB


Sigma-2 receptor selective Ligands Database is an online ligand database consisting of the Sigma-2 selective receptor ligand published since 1993. The S2RSLDB is based on structural 2D information as well as pharmacological and computed physicochemic ...
31%

TiPs


This database collects predicted drug targets in 150 pathogen species. The structural details of the drug mode of binding are also provided. Predictions are made using the information coming from drug-target three-dimensional complexes and by exploit ...
31%

QsarDB


QSAR DataBank (QsarDB) is repository for (Quantitative) Structure-Activity Relationships ((Q)SAR) data and models. It also provides open domain-specific digital data exchange standards and associated tools that enable research groups, project teams a ...
31%

Dye Sensitized Solar Cell Database


First of its kind dye-sensitized solar cell database, aims to provide users with up-to-date information from publications on the molecular structures of the dyes, experimental details and reported measurements (efficiencies and spectral properties) a ...
31%

PDEStrIAn


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 ...
31%

Adenosiland


Adenosiland represents the first attempt of an integrated bioinformatics and chemoinformatics web-resource dedicated to adenosine receptors. This informatics platform provides a wide-ranging of structure based and ligand based query functions to faci ...
31%

LOTUS


LOTUS (naturaL prOducTs occUrrence databaSe) is one of the biggest and best annotated resources for NPs occurrences available free of charge and without any restriction. Natural Products Online is an open source project for Natural Products (NPs) sto ...
31%

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