In Silico Prediction of Cytochrome P450-Mediated Site of Metabolism (SOM)
文献类型：期刊论文
| 作者 | Liu, Xian; Shen, Qiancheng; Li, Jing ; Li, Shanshan; Luo, Cheng; Zhu, Weiliang; Luo, Xiaomin; Zheng, Mingyue; Jiang, Hualiang
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| 刊名 | PROTEIN AND PEPTIDE LETTERS
 |
| 出版日期 | 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. |
| 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 |
| 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研究方向 | Biochemistry & Molecular Biology |
| 语种 | 英语 |
| WOS记录号 | WOS:000316860900006 |
| 出版者 | BENTHAM SCIENCE PUBL LTD |
| 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. |
入库方式： OAI收割
来源：上海药物研究所
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