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

Research output: Contribution to journalJournal articleResearchpeer-review

  • J. Zaretzki
  • C. Bergeron
  • T.-W. Huang
  • Patrik Rydberg
  • S. Joshua Swamidass
  • C.M. Breneman
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
JournalBioinformatics
Volume29
Issue number4
Pages (from-to)497-498
Number of pages2
ISSN1367-4803
DOIs
Publication statusPublished - 15 Feb 2013

ID: 45249132