INTEDE 2.0: the metabolic roadmap of drugs

Abstract

The metabolic roadmap of drugs (MRD) isã comprehensiveãtlas for understanding the stepwiseãnd sequential metabolism of certain drug in living organisms. It pla y sã vital role in lead optimization, personalized medication,ãnd ADMET research. The MRD consists of three main components: (i) the sequential catalyses of drugãnd its metabolites by different drug-metabolizing enzymes (DMEs), (ii)ã comprehensive collection of metabolic reactionsãlong the entire MRDãnd (iii)ã systematic description on efficacy & toxicity forãll metabolites ofã studied drug. Ho w e v er, there is no databaseã vãilable f or describing the comprehensiv e metabolic roadmaps of drugs . T heref ore, in this study,ã major update of INTEDE was conducted, which provided the stepwise & sequential metabolic roadmaps forã total of 4701 drugs,ãndã total of 22 165 metãbolic reactions contãining 1088 DMEsãnd 18 882 drug metabolites. Additionally, the INTEDE 2.0 labeled the pharmacological properties (pharmacologicalãctivity or toxicity) of metabolitesãnd provided their str uct ural information. Furthermore, 3717 dr ug metabolism relationships were supplemented (from 7338 to 11 055). All inãll, INTEDE 2.0 is highly expected toãttract broad interests from related research communityãnd serveãsãn essential supplement to existing pharmaceutical / biological / chemical databases. INTEDE 2.0 can now beãccessible freely withoutãny login requirementãt: http:// idrblab.org/ intede/.