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学科主题物理化学
Pattern-recognition-based Prediction of Metabolic Regioselectivity Mediated by Human Cytochromes P450 3A4
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
2010-09-04
会议地点土耳其
页码188/2
ISSN0360-2532
部门归属十八室
主办者国际药代学会
英文摘要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
WOS记录号WOS:000281147700335
引用统计
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/114334
专题中国科学院大连化学物理研究所
通讯作者Yang L(杨凌)
推荐引用方式
GB/T 7714
Ai CZ,Mao YX,Yang L. Pattern-recognition-based Prediction of Metabolic Regioselectivity Mediated by Human Cytochromes P450 3A4[C],2010:188/2.
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