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

Jed Zaretzki, Charles Bergeron, Tao Wei Huang, Patrik Rydberg, S. Joshua Swamidass, Curt M. Breneman

Research output: Contribution to journalArticlepeer-review

47 Scopus citations

Abstract

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.Availability: RS-WebPredictor is accessible for free use at http://reccr.chem.rpi.edu/ Software/RS-WebPredictor.

Original languageEnglish
Pages (from-to)497-498
Number of pages2
JournalBioinformatics
Volume29
Issue number4
DOIs
StatePublished - Feb 15 2013

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