Predicting passive transport in silico -: History, hype, hope

被引：22

作者：

Clark, DE ^{[1
]}

Grootenhuis, PDJ

机构：

[1] Argenta Discovery Ltd, Spire Green Ctr 8 9, Harlow CM19 5TR, Essex, England

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

来源：

CURRENT TOPICS IN MEDICINAL CHEMISTRY | 2003年 / 3卷 / 11期

关键词：

D O I：

10.2174/1568026033451970

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The development of computational tools for the prediction of passive transport is reviewed with particular reference to four diverse approaches: the rule-of-5, polar surface area. Volsurf and Abraham's General Solvation Equation. To illustrate the Current state of the art, several examples of the application of in silico methods in drug design projects drawn from the recent medicinal chemistry literature are presented. In conclusion, the cut-rent challenges facing practitioners of this discipline are outlined and possible directions towards their resolution are suggested.

引用

页码：1193 / 1203

页数：11

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