Estimation of binding affinities for celecoxib analogues with COX-2 via Monte Carlo-Extended linear response

被引：31

作者：

Wesolowski, SS ^{[1
]}

Jorgensen, WL ^{[1
]}

机构：

[1] Yale Univ, Dept Chem, New Haven, CT 06520 USA

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2002年 / 12卷 / 03期

关键词：

D O I：

10.1016/S0960-894X(01)00825-3

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Monte Carlo (MC)-extended linear response (ELR) calculations have been used for prediction of binding affinities of celecoxib analogues with the COX-2 enzyme. Three physically motivated descriptors from the MC simulations were used in a regression equation to fit 45 experimental activities with r(2) = 0.71 and q(2) = 0.68. The ELR approach provides a promising screen for optimization of enzyme inhibitors. (C) 2002 Elsevier Science Ltd. All rights reserved.

引用

页码：267 / 270

页数：4

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