Structure-based drug design: Computational advances

被引：129

作者：

Marrone, TJ ^{[1
]}

Briggs, JM ^{[1
]}

McCammon, JA ^{[1
]}

机构：

[1] UNIV CALIF SAN DIEGO,DEPT PHARMACOL,LA JOLLA,CA 92093

来源：

ANNUAL REVIEW OF PHARMACOLOGY AND TOXICOLOGY | 1997年 / 37卷

关键词：

structure-based drug design; free energy perturbation; docking; computational chemistry;

D O I：

10.1146/annurev.pharmtox.37.1.71

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Structure-based computational methods continue to enhance progress in the discovery and refinement of therapeutic agents. Several such methods and their applications are described. These include molecular visualization and molecular modeling, docking, fragment methods, 3-D database techniques, and free-energy perturbation. Related issues that are discussed include the use of simplified potential energy functions and the determination of the positions of tightly bound waters. Strengths and weaknesses of the various methods are described.

引用

页码：71 / 90

页数：20

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