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

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	In Silico Prediction of Cytochrome P450-Mediated Site of Metabolism (SOM)
	Liu, Xian; Shen, Qiancheng; Li, Jing; Li, Shanshan; Luo, Cheng; Zhu, Weiliang; Luo, Xiaomin; Zheng, Mingyue; Jiang, Hualiang
刊名	PROTEIN AND PEPTIDE LETTERS
	2013-03
卷号	20 期号:3 页码:279-289
关键词	ADME computational method CYP cytochrome P450 SOM
ISSN号	0929-8665
文献子类	Article
英文摘要	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.
资助项目	State Key Program of Basic Research of China[2009CB918502] ; National Natural Science Foundation of China[81001399] ; State Key Laboratory of Drug Research[00000000]
WOS关键词	MACHINE LEARNING APPROACH ; MEDIATED DRUG-METABOLISM ; OF-THE-ART ; XENOBIOTIC METABOLISM ; EXPERIMENTAL VALIDATION ; ACTIVATION-ENERGIES ; PHARMACOPHORE MODEL ; MOLECULAR-DYNAMICS ; AUTOMATED DOCKING ; GENETIC ALGORITHM
WOS研究方向	Biochemistry & Molecular Biology
语种	英语
出版者	BENTHAM SCIENCE PUBL LTD
WOS记录号	WOS:000316860900006
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/277712]
专题	药物发现与设计中心中科院受体结构与功能重点实验室新药研究国家重点实验室
通讯作者	Luo, Xiaomin
作者单位	Chinese Acad Sci, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Liu, Xian,Shen, Qiancheng,Li, Jing,et al. In Silico Prediction of Cytochrome P450-Mediated Site of Metabolism (SOM)[J]. PROTEIN AND PEPTIDE LETTERS,2013,20(3):279-289.
APA	Liu, Xian.,Shen, Qiancheng.,Li, Jing.,Li, Shanshan.,Luo, Cheng.,...&Jiang, Hualiang.(2013).In Silico Prediction of Cytochrome P450-Mediated Site of Metabolism (SOM).PROTEIN AND PEPTIDE LETTERS,20(3),279-289.
MLA	Liu, Xian,et al."In Silico Prediction of Cytochrome P450-Mediated Site of Metabolism (SOM)".PROTEIN AND PEPTIDE LETTERS 20.3(2013):279-289.