title: DrugBank 4.0: shedding new light on drug metabolism.
abstract: DrugBank (http://www.drugbank.ca) is 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 rapidly evolved, both in response to user requests and in response to changing trends in drug research and development. Previous versions of DrugBank have been widely used to facilitate drug and in silico drug target discovery. The latest update, DrugBank 4.0, has been further expanded to contain data on drug metabolism, absorption, distribution, metabolism, excretion and toxicity (ADMET) and other kinds of quantitative structure activity relationships (QSAR) information. These enhancements are intended to facilitate research in xenobiotic metabolism (both prediction and characterization), pharmacokinetics, pharmacodynamics and drug design/discovery. For this release, >1200 drug metabolites (including their structures, names, activity, abundance and other detailed data) have been added along with >1300 drug metabolism reactions (including metabolizing enzymes and reaction types) and dozens of drug metabolism pathways. Another 30 predicted or measured ADMET parameters have been added to each DrugCard, bringing the average number of quantitative ADMET values for Food and Drug Administration-approved drugs close to 40. Referential nuclear magnetic resonance and MS spectra have been added for almost 400 drugs as well as spectral and mass matching tools to facilitate compound identification. This expanded collection of drug information is complemented by a number of new or improved search tools, including one that provides a simple analyses of drug-target, -enzyme and -transporter associations to provide insight on drug-drug interactions.
authors.affiliation: Department of Computing Science, University of Alberta, Edmonton, AB, Canada T6G 2E8, Department Biological Sciences, University of Alberta, Edmonton, AB, Canada T6G 2E8, Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, AB, Canada T6G 2N8 and National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, AB, Canada T6G 2M9.
authors.forename: Vivian
authors.initials: V
authors.lastname: Law
authors.forename: Craig
authors.initials: C
authors.lastname: Knox
authors.forename: Yannick
authors.initials: Y
authors.lastname: Djoumbou
authors.forename: Tim
authors.initials: T
authors.lastname: Jewison
authors.forename: An Chi
authors.initials: AC
authors.lastname: Guo
authors.forename: Yifeng
authors.initials: Y
authors.lastname: Liu
authors.forename: Adam
authors.initials: A
authors.lastname: Maciejewski
authors.forename: David
authors.initials: D
authors.lastname: Arndt
authors.forename: Michael
authors.initials: M
authors.lastname: Wilson
authors.forename: Vanessa
authors.initials: V
authors.lastname: Neveu
authors.forename: Alexandra
authors.initials: A
authors.lastname: Tang
authors.forename: Geraldine
authors.initials: G
authors.lastname: Gabriel
authors.forename: Carol
authors.initials: C
authors.lastname: Ly
authors.forename: Sakina
authors.initials: S
authors.lastname: Adamjee
authors.forename: Zerihun T
authors.initials: ZT
authors.lastname: Dame
authors.forename: Beomsoo
authors.initials: B
authors.lastname: Han
authors.forename: You
authors.initials: Y
authors.lastname: Zhou
authors.forename: David S
authors.initials: DS
authors.lastname: Wishart
mesh_terms: D062126:Databases, Chemical; D055808:Drug Discovery; D020407:Internet; D004364:Pharmaceutical Preparations / Q000737:chemistry; D010599:Pharmacokinetics; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations