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学科主题: 物理化学
题名: Pattern-recognition-based Prediction of Metabolic Regioselectivity Mediated by Human Cytochromes P450 3A4
作者: Ai CZ(艾纯芝) ;  Mao YX(毛玉玺) ;  Yang L(杨凌)
会议名称: 9th International Meeting of the International-Society-for-the-Study-of-Xenobiotics(ISSX)
会议日期: 2010-09-04
出版日期: 2010-09-04
会议地点: 土耳其
通讯作者: 杨凌
ISSN: 0360-2532
部门归属: 十八室
主办者: 国际药代学会
摘要: P450 3A4, the most important human CYP enzyme, is responsible for the metabolism of more than 50%-60% of clinically used drugs. Early knowing the site of metabolism will help the medicinal chemist to decide how best to block the metabolism of candidates in drug discovery. Traditionally, the regioselectivity has always been evaluated by estimating the dehydrogenation energy, and/or the binding poses of substrates in the active site of the enzyme. Here, we present a novel strategy for predicting the metabolic regioselectivity mediated by human cytochrome P450 3A4. We have defined a novel type of fragmental-based descriptors that was used together with the E-state molecular descriptors to establish the model for predicting the site of metabolism. With pattern recognition method, 127 substrates of P450 3A4 collected from literatures were employed to develop the model. The cross-validated prediction result is 79% and the accuracy for predicting one right site is higher than 88%, suggesting the efficiency of the newly defined fragmental-based descriptors. The predictability of this model is as good as the recently published QSAR model proposed by Sheridan et al1. 1. Sheridan, R. P.; Korzekwa, K. R.; Torres, R. A.; Walker, M. J., Empirical regioselectivity models for human cytochromes p450 3A4, 2D6, and 2C9. Journal of Medicinal Chemistry 2007, 50, (14), 3173-3184.
语种: 中文
Citation statistics: 
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/114334
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Ai CZ,Mao YX,Yang L. Pattern-recognition-based Prediction of Metabolic Regioselectivity Mediated by Human Cytochromes P450 3A4[C]. 见:9th International Meeting of the International-Society-for-the-Study-of-Xenobiotics(ISSX). 土耳其. 2010-09-04.
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