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. 2015 Apr 1;31(7):1136-7.
doi: 10.1093/bioinformatics/btu761. Epub 2014 Nov 18.

XenoSite server: a web-available site of metabolism prediction tool

Matthew K Matlock  1 , Tyler B Hughes  1 , S Joshua Swamidass  1
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XenoSite server: a web-available site of metabolism prediction tool

Matthew K Matlock et al. Bioinformatics. .

Abstract

Cytochrome P450 enzymes (P450s) are metabolic enzymes that process the majority of FDA-approved, small-molecule drugs. Understanding how these enzymes modify molecule structure is key to the development of safe, effective drugs. XenoSite server is an online implementation of the XenoSite, a recently published computational model for P450 metabolism. XenoSite predicts which atomic sites of a molecule--sites of metabolism (SOMs)--are modified by P450s. XenoSite server accepts input in common chemical file formats including SDF and SMILES and provides tools for visualizing the likelihood that each atomic site is a site of metabolism for a variety of important P450s, as well as a flat file download of SOM predictions.

Availability and implementation: XenoSite server is available at http://swami.wustl.edu/xenosite.

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