title: XenoSite server: a web-available site of metabolism prediction tool.
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.
  
  
  METHODS
  XenoSite server is available at http://swami.wustl.edu/xenosite.
authors.affiliation: Division of Biology and Biological Sciences and Department of Pathology and Immunology, Washington University School of Medicine, St. Louis, MO 63130, USA.
authors.forename: Matthew K
authors.initials: MK
authors.lastname: Matlock
authors.affiliation: Division of Biology and Biological Sciences and Department of Pathology and Immunology, Washington University School of Medicine, St. Louis, MO 63130, USA.
authors.forename: Tyler B
authors.initials: TB
authors.lastname: Hughes
authors.affiliation: Division of Biology and Biological Sciences and Department of Pathology and Immunology, Washington University School of Medicine, St. Louis, MO 63130, USA.
authors.forename: S Joshua
authors.initials: SJ
authors.lastname: Swamidass
mesh_terms: D014150:Antipsychotic Agents / Q000378:metabolism; D019295:Computational Biology / Q000379:methods*; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry / Q000378:metabolism*; D003988:Dibenzothiepins / Q000378:metabolism*; D006801:Humans; D020407:Internet; D053858:Metabolic Networks and Pathways; D062105:Molecular Docking Simulation; D016571:Neural Networks, Computer; D011336:Probability; D054852:Small Molecule Libraries / Q000378:metabolism; D015262:Xenobiotics / Q000378:metabolism*
chemical_list: D014150:Antipsychotic Agents; D003988:Dibenzothiepins; D054852:Small Molecule Libraries; D015262:Xenobiotics; D003577:Cytochrome P-450 Enzyme System; C022172:zotepine