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Bioactivity databases | Drug discovery

A wealth of information on the activity of small molecules and biotherapeutics exists in the literature, and access to this information can enable many types of drug discovery analysis and decision making. For example: selection of tool compounds…
PubChem
Dataset

PubChem

Contains chemical structures and biological properties of molecules including…

Contains chemical structures and biological properties of molecules including small molecules and siRNA reagents. PubChem consists of three interconnected databases: Substance, BioAssay and Compound.…

PubChem…
Dataset

PubChem BioAssay

Provides about 1 million bioassay records, 30,000 protein and gene targets, 3…

Provides about 1 million bioassay records, 30,000 protein and gene targets, 3 million tested substances, 2 million unique chemical structures, and 200 million bioactivity outcomes. PubChem BioAssay…

BindingDB
Dataset

BindingDB

Delivers a set of active compounds, of measured binding affinities, focusing…

Delivers a set of active compounds, of measured binding affinities, focusing chiefly on the interactions of proteins considered to be candidate drug-targets with ligands. BindingDB contains…

ChEMBL
Dataset

ChEMBL

A well-established resource in the fields of drug discovery and medicinal…

A well-established resource in the fields of drug discovery and medicinal chemistry research. The ChEMBL database curates and stores standardized bioactivity, molecule, target and drug data extracted…

DrugBank
Dataset

DrugBank

A comprehensive online database containing extensive biochemical and…

A comprehensive online database containing extensive biochemical and pharmacological information about drugs, their mechanisms and their targets. Since it was first described in 2006, DrugBank has…

CTD
Dataset

CTD Comparative Toxicogenomics Database

Provides information about interactions between environmental chemicals and…

Provides information about interactions between environmental chemicals and gene products and their relationships to diseases. Chemical-gene, chemical-disease and gene-disease interactions manually…

Probes & Drugs…
Dataset

Probes & Drugs portal

Reflects the current state of bioactive compound space. Probes & Drugs…

Reflects the current state of bioactive compound space. Probes & Drugs portal is composed of a set of 30,000 compounds assembled from 29 established public and commercial libraries. It helps…

Supertarget
Dataset

Supertarget

Integrates drug-related information associated with medical indications,…

Integrates drug-related information associated with medical indications, adverse drug effects, drug metabolism, pathways and Gene Ontology (GO) terms for target proteins. At present, the updated…

ChemBank
Dataset

ChemBank

A public, Web-based informatics environment. ChemBank stores and makes freely…

A public, Web-based informatics environment. ChemBank stores and makes freely available data derived from small molecules and small-molecule screens and has resources for relating and studying these…

PASS
Desktop

PASS Prediction of Activity Spectra for Substances

Predicts many kinds of biological activity for compounds from different…

Predicts many kinds of biological activity for compounds from different chemical series based on their 2D structural formulas. PASS finds new targets mechanisms for some ligands. It can reveal new…

MATADOR
Dataset

MATADOR

A resource for protein-chemical interactions. MATADOR differs from other…

A resource for protein-chemical interactions. MATADOR differs from other resources such as DrugBank in its inclusion of as many direct and indirect interactions as we could find. In contrast,…

PharmGKB
Dataset

PharmGKB

A comprehensive resource that curates knowledge about the impact of genetic…

A comprehensive resource that curates knowledge about the impact of genetic variation on drug response for clinicians and researchers. PharmGKB has refocused on curating knowledge rather than housing…

PROMISCUOUS
Dataset

PROMISCUOUS

An exhaustive resource of protein-protein and drug-protein interactions with…

An exhaustive resource of protein-protein and drug-protein interactions with the aim of providing a uniform data set for drug repositioning and further analysis.

KEGG
Dataset

KEGG

An integrated database resource consisting of 16 main databases, which are…

An integrated database resource consisting of 16 main databases, which are categorized into systems, genomic, chemical and health information. The PATHWAY, BRITE and MODULE databases in the systems…

TTD
Dataset

TTD Therapeutic Target Database

Provides information about the known and explored therapeutic protein and…

Provides information about the known and explored therapeutic protein and nucleic acid targets, the targeted disease, pathway information and the corresponding drugs directed at each of these…

BitterDB
Dataset

BitterDB

Stores compounds that were cited in the literature as bitter. BitterDB provides…

Stores compounds that were cited in the literature as bitter. BitterDB provides information regarding molecular properties, references for the compound’s bitterness, different compound identifiers,…

Collector
Desktop

Collector

Allows extraction of data from the ‘Open Pharmacological Space’ (OPS)…

Allows extraction of data from the ‘Open Pharmacological Space’ (OPS) developed by the Open PHACTS project. Collector is an application that extracts series of compounds from OPS, together with…

PhID
Dataset

PhID

Gathers network pharmacology related interactions information at the systemic…

Gathers network pharmacology related interactions information at the systemic level. PhID aims to provides a repository for visualizing relationships between entities such as drugs, targets,…

Chem2Bio2RDF
Dataset

Chem2Bio2RDF

Integrates small molecule, target, gene, pathway and drug information and…

Integrates small molecule, target, gene, pathway and drug information and permits cross-source linking with LODD and Bio2RDF. Chem2Bio2RDF is a Resource Description Framework (RDF) resource for…

BARD
Dataset

BARD BioAssay Research Database

A public database and suite of tools developed to provide access to bioassay…

A public database and suite of tools developed to provide access to bioassay data produced by the NIH Molecular Libraries Program (MLP). Data from 631 MLP projects were migrated to a new structured…

T3DB
Dataset

T3DB Toxin-Toxin-Target DataBase

A resource that was specifically designed to capture information about the…

A resource that was specifically designed to capture information about the toxic exposome. The focus of the T3DB is on providing mechanisms of toxicity and target proteins for each toxin. This dual…

EADB
Dataset

EADB Estrogenic Activity Database

Provides both scientific and regulatory communities, a comprehensive and up-to…

Provides both scientific and regulatory communities, a comprehensive and up-to date resource for evaluating potential endocrine activity of chemicals. EADB incorporates the most extensive collection…

PDTD
Dataset

PDTD Potential Drug Target Database

A dual function database that associates an informatics database to a…

A dual function database that associates an informatics database to a structural database of known and potential drug targets. PDTD is a comprehensive, web-accessible database of drug targets, and…

DIP
Dataset

DIP Drug Information Portal

Facilitates the user information retrieval using several health terminologies.…

Facilitates the user information retrieval using several health terminologies. DIP has created specific functionalities related to drug and used specific drugs terminologies and classifications: the…

MPD3
Dataset

MPD3 Medicinal Plants Database for Drug Designing

Merges activities of phytochemicals from medicinal plants, their targets and…

Merges activities of phytochemicals from medicinal plants, their targets and literature references. MPD3 contains information about more than 5000 phytochemicals from around 1000 medicinal plants…

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