The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

被引：68

作者：

Lepsik, Martin ^{[1
,2
]}

Rezac, Jan ^{[1
,2
]}

Kolar, Michal ^{[1
,2
]}

Pecina, Adam ^{[1
,2
]}

Hobza, Pavel ^{[1
,2
,3
]}

Fanfrlik, Jindrich ^{[1
,2
]}

机构：

[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, CR-16610 Prague 6, Czech Republic

[2] Acad Sci Czech Republ, Gilead Sci & IOCB Res Ctr, CR-16610 Prague 6, Czech Republic

[3] Palacky Univ, Reg Ctr Adv Technol & Mat, Dept Phys Chem, Olomouc 77146, Czech Republic

来源：

CHEMPLUSCHEM | 2013年 / 78卷 / 09期

关键词：

computational chemistry; drug design; noncovalent interactions; quantum chemistry; semiempirical calculations;

D O I：

10.1002/cplu.201300199

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This Minireview discusses the latest developments in modern quantum mechanics (QM)-based computer-aided drug design, especially using semiempirical QM (SQM) methods. It first tackles biochemical and biophysical quantities and the approaches to their measurements. Protein-ligand affinities are determined mostly by noncovalent interactions. The text thus illustrates how these can be accurately treated with SQM methods. Next, a construction of a modern SQM-based scoring function is presented and its applications listed. In summary, SQM-based scoring is a promising modern efficient strategy to be exploited in computer-aided drug design.

引用

页码：921 / 931

页数：11

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