Technique for Energy Decomposition in the Study of "Receptor-Ligand" Complexes

被引：51

作者：

Potemkin, Vladimir A. ^{[1
]}

Pogrebnoy, Alexander A. ^{[1
]}

Grishina, Maria A. ^{[1
]}

机构：

[1] Chelyabinsk State Med Acad, Chelyabinsk 454048, Russia

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2009年 / 49卷 / 06期

关键词：

HUMAN LIVER-MICROSOMES; IN-VITRO METABOLISM; EXPRESSED HUMAN CYTOCHROME-P450; PROTEIN DATA-BANK; STRUCTURAL BASIS; DIHYDROFOLATE-REDUCTASE; OXIDATIVE-METABOLISM; GAUSSIAN DESCRIPTION; MOLECULAR DOCKING; GENETIC ALGORITHM;

D O I：

10.1021/ci800405n

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A new methodology to describe the interactions in "receptor-ligand" complexes is presented. The methodology is based on a combination of the 3D/4D QSAR BiS/MC and CoCon algorithms. The first algorithm performs the restricted docking of compounds to receptor pockets. The second determines the relationships between the bioactivity and the parameters of interactions in the "receptor-ligand" complexes, including a new formalism for estimating hydrogen bond energies.

引用

页码：1389 / 1406

页数：18

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