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In Silico Prediction of Cytochrome P450-Mediated Site of Metabolism (SOM)

[ Vol. 20 , Issue. 3 ]


Xian Liu, Qiancheng Shen, Jing Li, Shanshan Li, Cheng Luo, Weiliang Zhu, Xiaomin Luo, Mingyue Zheng and Hualiang Jiang   Pages 279 - 289 ( 11 )


Drug metabolism is a major consideration for modifying drug clearance and also a primary source for drug metabolite- induced toxicity. Cytochromes P450 (CYPs) are the major enzymes involved in drug metabolism and bioactivation, accounting for almost 75% of the total drug metabolism. Predicting the sites of cytochrome P450-mediated metabolism of drug-like molecules using in silico methods would be highly beneficial and time efficient. An ideal system would enable researchers to make a confident elimination decision based purely on the structure of a new compound. In this review, several tools and models for predicting probable site of metabolism (SOM) have been compared and discussed. The methods are generally based on enzyme structure, ligand structure, and combined methods. Although all the methods have certain accuracy and considerable progress has been made, the results of the calculations still need careful inspection.


ADME, computational method, CYP, cytochrome P450, SOM, Drug metabolism, drug clearance, Cytochromes P450, bioactivation, ligand


Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.

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