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

TLDR

DrugBank is a comprehensive bioinformatics resource that integrates detailed drug chemical data with extensive drug target protein information, containing over 4,100 drug entries—including more than 800 FDA‑approved small molecules and biotech drugs—and linking to more than 14,000 protein or target sequences across >80 data fields per entry. The database supports in silico drug target discovery, drug design, docking or screening, metabolism and interaction prediction, and pharmaceutical education. Its entries feature hyperlinks to external databases such as KEGG, PubChem, ChEBI, PDB, Swiss‑Prot, and GenBank, and provide structure viewing applets, while offering full text, sequence, chemical structure, and relational query search capabilities. DrugBank is available at http://redpoll.pharmacy.ualberta.ca/drugbank/.

Abstract

DrugBank is a unique bioinformatics/cheminformatics resource that combines detailed drug (i.e. chemical) data with comprehensive drug target (i.e. protein) information. The database contains >4100 drug entries including >800 FDA approved small molecule and biotech drugs as well as >3200 experimental drugs. Additionally, >14 000 protein or drug target sequences are linked to these drug entries. Each DrugCard entry contains >80 data fields with half of the information being devoted to drug/chemical data and the other half devoted to drug target or protein data. Many data fields are hyperlinked to other databases (KEGG, PubChem, ChEBI, PDB, Swiss-Prot and GenBank) and a variety of structure viewing applets. The database is fully searchable supporting extensive text, sequence, chemical structure and relational query searches. Potential applications of DrugBank include in silico drug target discovery, drug design, drug docking or screening, drug metabolism prediction, drug interaction prediction and general pharmaceutical education. DrugBank is available at http://redpoll.pharmacy.ualberta.ca/drugbank/.