Prediction of drug solubility from Monte Carlo simulations

被引：301
|
作者：
Jorgensen, WL
Duffy, EM
机构：
[1] Yale Univ, Dept Chem, New Haven, CT 06520 USA
[2] Pfizer Inc, Div Cent Res, Groton, CT 06340 USA
来源：
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2000年 / 10卷 / 11期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/S0960-894X(00)00172-4
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
Monte Carlo statistical mechanics simulations have been carried out for 150 organic solutes in water. Physically significant descriptors such as the solvent-accessible surface area, numbers of hydrogen bonds, and indices for cohesive interactions in solids are correlated with pharmacologically important properties including octanol/water partition coefficient (log P) and aqueous solubility (log S), The regression equation for log S only requires five descriptors to provide a correlation coefficient, r(2), of 0.9 and rms error of 0.7 for the 150 solutes. The descriptors can form a basis for structural modifications to guide an analogue's properties into desired ranges. (C) 2000 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：1155 / 1158
页数：4
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