Efficient evaluation of binding free energy using continuum electrostatics solvation

被引：94

作者：

Huang, D ^{[1
]}

Caflisch, A ^{[1
]}

机构：

[1] Univ Zurich, Dept Biochem, CH-8057 Zurich, Switzerland

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2004年 / 47卷 / 23期

关键词：

D O I：

10.1021/jm049726m

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The linear interaction energy (LIE) method is combined with energy minimization and finite-difference Poisson calculation of electrostatic solvation for the estimation of the absolute free energy of binding. A predictive accuracy of about 1.0 kcal/mol is obtained for 13 and 29 inhibitors of beta-secretase (BACE) and HIV-1 protease (HIV-1 PR), respectively. The multiplicative coefficients for the van der Waals and electrostatic terms are not transferable between BACE and HIV-1 PR although they are both aspartic proteases. The present approach is about 2 orders of magnitude faster than previous LIE methods and can be used for ranking large libraries of structurally diverse compounds docked by automatic computational tools.

引用

收藏

页码：5791 / 5797

页数：7

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