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

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

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antipsychotic Agents / metabolism
  • Computational Biology / methods*
  • Cytochrome P-450 Enzyme System / chemistry
  • Cytochrome P-450 Enzyme System / metabolism*
  • Dibenzothiepins / metabolism*
  • Humans
  • Internet*
  • Metabolic Networks and Pathways*
  • Molecular Docking Simulation
  • Neural Networks, Computer
  • Probability
  • Small Molecule Libraries / metabolism
  • Xenobiotics / metabolism*

Substances

  • Antipsychotic Agents
  • Dibenzothiepins
  • Small Molecule Libraries
  • Xenobiotics
  • Cytochrome P-450 Enzyme System
  • zotepine