Estimating log P with atom/fragments and water solubility with log P

被引：110

作者：

Meylan, WM ^{[1
]}

Howard, PH ^{[1
]}

机构：

[1] Syracuse Res Corp, Ctr Environm Sci, N Syracuse, NY 13212 USA

来源：

PERSPECTIVES IN DRUG DISCOVERY AND DESIGN | 2000年 / 19卷 / 01期

关键词：

estimation; log P; octanol-water; water solubility;

D O I：

10.1023/A:1008715521862

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

An atom/fragment contribution method that predicts log P is described. Coefficient values for 150 atom/fragments and 250 correction factors have been derived from a training set of 2473 compounds. When applied to an independent validation set of 10589 compounds, the method estimates log P with excellent accuracy (correlation coefficient r(2) of 0.943, standard deviation of 0.473, and absolute mean error of 0.354). A method that predicts water solubility from log P is also described.

引用

页码：67 / 84

页数：18

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