RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules

被引：49

作者：

Zaretzki, Jed ^{[1
,2
]}

Bergeron, Charles ^{[3
]}

Huang, Tao-wei ^{[2
]}

Rydberg, Patrik ^{[4
]}

Swamidass, S. Joshua ^{[1
]}

Breneman, Curt M. ^{[2
]}

机构：

[1] Washington Univ, Sch Med, Dept Pathol & Immunol, St Louis, MO 63130 USA

[2] Rensselaer Polytech Inst, Dept Chem & Chem Biol, Troy, NY 12180 USA

[3] Albany Coll Pharm & Hlth Sci, Dept Basic & Social Sci, Albany, NY 12208 USA

[4] Univ Copenhagen, Dept Drug Design & Pharmacol, DK-2100 Copenhagen, Denmark

来源：

BIOINFORMATICS | 2013年 / 29卷 / 04期

关键词：

P450;

D O I：

10.1093/bioinformatics/bts705

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Regioselectivity-WebPredictor (RS-WebPredictor) is a server that predicts isozyme-specific cytochrome P450(CYP)-mediated sites of metabolism(SOMs) on drug-like molecules. Predictions may be made for the promiscuous 2C9, 2D6 and 3A4 CYP isozymes, as well as CYPs 1A2, 2A6, 2B6, 2C8, 2C19 and 2E1. RS-WebPredictor is the first freely accessible server that predicts the regioselectivity of the last six isozymes. Server execution time is fast, taking on average 2s to encode a submitted molecule and 1s to apply a given model, allowing for high-throughput use in lead optimization projects.

引用

页码：497 / 498

页数：2

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