DrugBank 4.0: shedding new light on drug metabolism

Vivian Law(University of Alberta), Craig Knox(University of Alberta), Yannick Djoumbou-Feunang(University of Alberta), Tim Jewison(University of Alberta), An Chi Guo(University of Alberta), Yifeng Liu(University of Alberta), Adam Maciejewski(University of Alberta), David Arndt(University of Alberta), Michael Wilson(University of Alberta), Vanessa Neveu(University of Alberta), Alexandra Tang(University of Alberta), Geraldine G. Gabriel(University of Alberta), Carol Ly(University of Alberta), Sakina Adamjee(University of Alberta), Zerihun T. Dame(University of Alberta), Beomsoo Han(University of Alberta), You Zhou(University of Alberta), David S. Wishart(National Institute for Nanotechnology)
Nucleic Acids Research
November 6, 2013
10.1093/nar/gkt1068
Cited by 2,063Open Access
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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.

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