Protein flexibility and computer-aided drug design

被引：67

作者：

Wong, CF ^{[1
]}

McCammon, JA

机构：

[1] Univ Calif San Diego, Howard Hughes Med Inst, La Jolla, CA 92093 USA

[2] Univ Calif San Diego, Dept Pharmacol, La Jolla, CA 92093 USA

[3] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA

来源：

ANNUAL REVIEW OF PHARMACOLOGY AND TOXICOLOGY | 2003年 / 43卷

关键词：

molecular dynamics simulations; free energy calculations; sensitivity analysis; dynamic pharmacophore; relaxed complex method;

D O I：

10.1146/annurev.pharmtox.43.100901.140216

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Although computational techniques are increasingly being used in computer-aided drug design, the effects due to protein flexibility are still ignored in many applications. This review revisits rigorous statistical mechanical methods for predicting binding affinity, discusses some recent developments for improving their speed and reliability, and examines faster approximate models for facilitating virtual screening and lead optimization.

引用

页码：31 / 45

页数：15

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