A computational ensemble pharmacophore model for identifying substrates of P-glycoprotein

被引：159

作者：

Penzotti, JE ^{[1
]}

Lamb, ML ^{[1
]}

Evensen, E ^{[1
]}

Grootenhuis, PDJ ^{[1
]}

机构：

[1] Deltagen Res Labs, San Diego, CA 92121 USA

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2002年 / 45卷 / 09期

关键词：

D O I：

10.1021/jm0255062

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

P-glycoprotein (P-gp) functions as a drug efflux pump, mediating multidrug resistance and limiting the efficacy of many drugs. Clearly, identification of potential P-gp substrate liability early in the drug discovery process would be advantageous. We describe a multiple-pharmacophore model that can discriminate between substrates and nonsubstrates of P-gp with an accuracy of 63%. The application of this filter allows large virtual libraries to be screened efficiently for compounds less likely to be transported by P-gp.

引用

页码：1737 / 1740

页数：4

共 24 条

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