Document Detail


RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules.
MedLine Citation:
PMID:  23242264     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
SUMMARY: 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/
Authors:
Jed Zaretzki; Charles Bergeron; Tao-wei Huang; Patrik Rydberg; S Joshua Swamidass; Curt M Breneman
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Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.     Date:  2012-12-14
Journal Detail:
Title:  Bioinformatics (Oxford, England)     Volume:  29     ISSN:  1367-4811     ISO Abbreviation:  Bioinformatics     Publication Date:  2013 Feb 
Date Detail:
Created Date:  2013-02-13     Completed Date:  2013-08-12     Revised Date:  2014-02-18    
Medline Journal Info:
Nlm Unique ID:  9808944     Medline TA:  Bioinformatics     Country:  England    
Other Details:
Languages:  eng     Pagination:  497-8     Citation Subset:  IM    
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MeSH Terms
Descriptor/Qualifier:
Algorithms
Cinnarizine / chemistry,  metabolism
Cytochrome P-450 Enzyme System / metabolism*
Isoenzymes / metabolism
Software*
Grant Support
ID/Acronym/Agency:
1P20HG003899-01/HG/NHGRI NIH HHS; R01LM009731/LM/NLM NIH HHS
Chemical
Reg. No./Substance:
0/Isoenzymes; 3DI2E1X18L/Cinnarizine; 9035-51-2/Cytochrome P-450 Enzyme System
Comments/Corrections

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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