CypRules: a rule-based P450 inhibition prediction server

Chi-Yu Shao; Bo-Han Su; Yi-Shu Tu; Chieh Lin; Olivia A Lin; Yufeng J Tseng

doi:10.1093/bioinformatics/btv043

CypRules: a rule-based P450 inhibition prediction server

Bioinformatics. 2015 Jun 1;31(11):1869-71. doi: 10.1093/bioinformatics/btv043. Epub 2015 Jan 22.

Authors

Chi-Yu Shao¹, Bo-Han Su¹, Yi-Shu Tu¹, Chieh Lin¹, Olivia A Lin¹, Yufeng J Tseng²

Affiliations

¹ 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.
² 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.

PMID: 25617412
DOI: 10.1093/bioinformatics/btv043

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.

Availability and implementation: 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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Algorithms
Cytochrome P-450 Enzyme Inhibitors / pharmacology*
Cytochrome P-450 Enzyme System / metabolism
High-Throughput Screening Assays
Humans
Liver / enzymology
Software*

Substances

Cytochrome P-450 Enzyme Inhibitors
Cytochrome P-450 Enzyme System