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学科主题: 物理化学
题名: An In Silico Model for Classification of P-Glycoprotein Substrates and Non-Substrates
作者: 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
出版日期: 2005-10-17
会议地点: 中国
通讯作者: 杨凌
部门归属: 十八室
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
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/111896
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:
Li Y,Wang YH,Jiang D,et al. An In Silico Model for Classification of P-Glycoprotein Substrates and Non-Substrates[C]. 见:2005 Hangzhou International Conference on Drug Metabolism. 中国. 2005-10-17.
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