Penzotti Julie E, Lamb Michelle L, Evensen Erik, Grootenhuis Peter D J
J Med Chem. 2002 Apr 25;45(9):1737-40. doi: 10.1021/jm0255062.
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.
P-糖蛋白（P-gp）作为一种药物外排泵，介导多药耐药性并限制许多药物的疗效。显然，在药物发现过程的早期识别潜在的P-gp底物倾向将是有利的。我们描述了一种多药效团模型，该模型能够以63%的准确率区分P-gp的底物和非底物。应用此筛选方法可有效筛选大型虚拟库，以找出不太可能被P-gp转运的化合物。
