title: CypRules: a rule-based P450 inhibition prediction server.
abstract: Cytochrome P450 (CYPs) are the major enzymes involved in drug metabolism and bioactivation. Inhibition models were constructed for five of the most popular enzymes from the CYP superfamily in human liver. The five enzymes chosen for this study, namely CYP1A2, CYP2D6, CYP2C19, CYP2C9 and CYP3A4, account for 90% of the xenobiotic and drug metabolism in human body. CYP enzymes can be inhibited or induced by various drugs or chemical compounds. In this work, a rule-based CYP inhibition prediction online server, CypRules, was created based on predictive models generated by the rule-based C5.0 algorithm. CypRules can predict and provide structural rulesets for CYP inhibition for each compound uploaded to the server. Capable of fast execution performance, it can be used for virtual high-throughput screening (VHTS) of a large set of testing compounds.
  
  
  METHODS
  CypRules is freely accessible at http://cyprules.cmdm.tw/ and models, descriptor and program files for all compounds are publically available at http://cyprules.cmdm.tw/sources/sources.rar.
authors.affiliation: Graduate Institute of Biomedical Electronics and Bioinformatics and Department of Computer Science and Information Engineering, National Taiwan University, No.1 Sec.4, Roosevelt Road, Taipei, Taiwan 106.
authors.forename: Chi-Yu
authors.initials: CY
authors.lastname: Shao
authors.affiliation: Graduate Institute of Biomedical Electronics and Bioinformatics and Department of Computer Science and Information Engineering, National Taiwan University, No.1 Sec.4, Roosevelt Road, Taipei, Taiwan 106.
authors.forename: Bo-Han
authors.initials: BH
authors.lastname: Su
authors.affiliation: Graduate Institute of Biomedical Electronics and Bioinformatics and Department of Computer Science and Information Engineering, National Taiwan University, No.1 Sec.4, Roosevelt Road, Taipei, Taiwan 106.
authors.forename: Yi-Shu
authors.initials: YS
authors.lastname: Tu
authors.affiliation: Graduate Institute of Biomedical Electronics and Bioinformatics and Department of Computer Science and Information Engineering, National Taiwan University, No.1 Sec.4, Roosevelt Road, Taipei, Taiwan 106.
authors.forename: Chieh
authors.initials: C
authors.lastname: Lin
authors.affiliation: Graduate Institute of Biomedical Electronics and Bioinformatics and Department of Computer Science and Information Engineering, National Taiwan University, No.1 Sec.4, Roosevelt Road, Taipei, Taiwan 106.
authors.forename: Olivia A
authors.initials: OA
authors.lastname: Lin
authors.affiliation: Graduate Institute of Biomedical Electronics and Bioinformatics and Department of Computer Science and Information Engineering, National Taiwan University, No.1 Sec.4, Roosevelt Road, Taipei, Taiwan 106 Graduate Institute of Biomedical Electronics and Bioinformatics and Department of Computer Science and Information Engineering, National Taiwan University, No.1 Sec.4, Roosevelt Road, Taipei, Taiwan 106.
authors.forename: Yufeng J
authors.initials: YJ
authors.lastname: Tseng
mesh_terms: D000465:Algorithms; D065607:Cytochrome P-450 Enzyme Inhibitors / Q000494:pharmacology*; D003577:Cytochrome P-450 Enzyme System / Q000378:metabolism; D057166:High-Throughput Screening Assays; D006801:Humans; D008099:Liver / Q000201:enzymology; D012984:Software
chemical_list: D065607:Cytochrome P-450 Enzyme Inhibitors; D003577:Cytochrome P-450 Enzyme System