DrugBank 4.0: shedding new light on drug metabolism

TLDR

DrugBank is a comprehensive online database of drugs, their mechanisms, targets, and biochemical data that has been widely used for drug discovery and has evolved rapidly since 2006. The update aims to support research in xenobiotic metabolism, pharmacokinetics, pharmacodynamics, and drug design by expanding ADMET and QSAR content. DrugBank 4.0 adds over 1,200 drug metabolites, more than 1,300 metabolism reactions, dozens of pathways, 30 ADMET parameters per drug, spectra for ~400 drugs, and new search tools for drug–target, enzyme, and transporter interactions.

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.