Target-related applications of first principles quantum chemical methods in drug design

被引：102

作者：

Cavalli, Andrea

Carloni, Paolo

Recanatini, Maurizio

机构：

[1] Univ Bologna, Dept Pharmaceut Sci, I-40126 Bologna, Italy

[2] SISSA, I-34014 Trieste, Italy

[3] INFM, DEMOCRITOS Modeling Ctr Res Atomist Simulat, I-34014 Trieste, Italy

来源：

CHEMICAL REVIEWS | 2006年 / 106卷 / 09期

关键词：

D O I：

10.1021/cr050579p

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantum mechanics (QM) not only allow one to characterize the structure, dynamics and energetics of ligands but also enable the description of the electronic properties. This review covers some recent applications of QM in drug design with emphasis on target-based studies carried out on pharmacologically relevant protein systems. It is shown how this technique has been exploited to deal with modeling aspects of selected targets. Using several representative examples, it is illustrated how QM methods have helped to improve the drug discovery process.

引用

收藏

页码：3497 / 3519

页数：23

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