Bioactivity databases | Chemical informatics data analysis
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 for probing targets or pathways of interest; identification of potential off-target activities of compounds which may pose safety concerns, explain existing side effects or suggest new applications for old compounds; analysis of structure–activity relationships (SAR) for a compound series of interest; assessment of in vivo absorption, distribution, metabolism, excretion and toxicity (ADMET) properties; or construction of predictive models for use in selection of compounds potentially active against a new target. Access to this information is especially important due to the continuing shift in fundamental research on disease mechanisms from the private to public sectors.
Gathers detailed drug, drug-target, drug action and drug interaction information about drugs. DrugBank is a web resource that contains information about FDA-approved drugs as well as experimental drugs going through the FDA approval process. The database also includes pharmaco-omic data covering the influence of drugs on metabolite levels, gene expression levels and protein expression levels, as well as data on investigational drug clinical trials and drug repurposing trials, and thousands of up-to-date drug images of approved drugs.
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 primary genotype and phenotype data, and now, captures more complex relationships between genes, variants, drugs, diseases and pathways.
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, DrugBank usually contains only the main mode of interaction. The manually annotated list of direct (binding) and indirect interactions between proteins and chemicals was assembled by automated text-mining followed by manual curation. Each interaction contains links to PubMed abstracts or OMIM entries that were used to deduce the interaction.
Provides pharmacological, clinical, and molecular data on anti-tuberculosis drugs. TBDRUGS includes a brief description of the chemical characteristics and pharmacological properties of each drug, its route of administration, dosage (for adult as well as children in the case of approved drugs), adverse effects, mechanism of action, effect on bacteria (bactericidal/ bacteriostatic), properties, stage of development (for those in pipeline), and target details.
Provides a platform allowing access to information related to chemical substances. CompTox Chemistry Dashboard is a repository applying both manual and algorithmic curation techniques for compiling data from various public datasets, such as the U.S. Environmental Protection Agency (EPA) Substance Registry Service or the PubChem database. It aims to assist users in evaluating the available data about a specific content or for data exploration.
Gathers information about experimental mixture studies. CREST is a public repository organized through three main categories: literature, datasets and chemicals. Searches can be made by studies or by chemicals using their name or their standard international chemical identifiers (Std InChIs). The database gives access to external links towards the corresponding literature or to content that can be exported in tab-separated text format. The database is part of the MixTox TRI (towards regulatory implementation) project.
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 of chemicals with publicly available estrogenic activity data obtained from in vitro and in vivo assays. These chemicals are from diverse sources, including drugs, pesticides, industrial chemicals, consumer product chemicals, and new chemical entities.