title: DrugBank: a comprehensive resource for in silico drug discovery and exploration.
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/.
authors.affiliation: Department of Computing Science, University of Alberta, Edmonton, AB, Canada T6G 2E8. david.wishart@ualberta.ca
authors.forename: David S
authors.initials: DS
authors.lastname: Wishart
authors.forename: Craig
authors.initials: C
authors.lastname: Knox
authors.forename: An Chi
authors.initials: AC
authors.lastname: Guo
authors.forename: Savita
authors.initials: S
authors.lastname: Shrivastava
authors.forename: Murtaza
authors.initials: M
authors.lastname: Hassanali
authors.forename: Paul
authors.initials: P
authors.lastname: Stothard
authors.forename: Zhan
authors.initials: Z
authors.lastname: Chang
authors.forename: Jennifer
authors.initials: J
authors.lastname: Woolsey
mesh_terms: D019295:Computational Biology; D016208:Databases, Factual / Q000592:standards; D016503:Drug Delivery Systems; D015195:Drug Design; D020407:Internet; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010600:Pharmacology; D011506:Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry; D011786:Quality Control; D014584:User-Computer Interface
chemical_list: D004364:Pharmaceutical Preparations; D011506:Proteins