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学科主题物理化学
An In Silico Model for Classification of P-Glycoprotein Substrates and Non-Substrates
Li Y(李燕); Wang YH(王永华); Jiang D(蒋达); Yang L(杨凌); Zhang SW(张述伟); Liu ZH(刘长厚)
会议名称2005 Hangzhou International Conference on Drug Metabolism
会议日期2005-10-17
2005-10-17
会议地点中国
页码10/1
部门归属十八室
英文摘要Abstract: P-glycoprotein (P-gp) is one of the most important enzymes in ATP transporter family. It transports various foreign substances actively out of cells and, in this way, greatly influencing the ADME (absorption, distribution, metabolism and excretion) properties of drugs. P-gp has a very wide spectrum of substrates, whose structures are heavily diversified. In the present work, we attempted to classify more than 150 compounds which have been experimentally identified as P-gp substrates or non-substrates. By using discriminant analysis, an in silico model was obtained with satisfactory statistical results. For both the original grouped cases and the cross-validated grouped cases more than 80% cases were correctly classified. When being validated on the test set, it also exhibited good predictability. Our model not only proved the applicability of discriminant analysis for classification of P-gp substrates and non-substrates, but also was helpful for further screening of P-gp receptors.
语种中文
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/111896
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
Li Y,Wang YH,Jiang D,et al. An In Silico Model for Classification of P-Glycoprotein Substrates and Non-Substrates[C],2005:10/1.
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