Molecular modelling of receptors of physiologically active compounds for medicinal chemistry purposes

被引：7

作者：

Baskin, I. I. ^{[1
]}

Palyulin, V. A. ^{[1
]}

Zefirov, N. S. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia

来源：

RUSSIAN CHEMICAL REVIEWS | 2009年 / 78卷 / 06期

关键词：

DE-NOVO DESIGN; PROTEIN-STRUCTURE PREDICTION; EMPIRICAL SCORING FUNCTIONS; HIGH-THROUGHPUT DOCKING; BINDING FREE-ENERGY; METABOTROPIC GLUTAMATE RECEPTORS; ACID SUBSTITUTION MATRICES; A(2B) ADENOSINE RECEPTOR; DISTANCE GEOMETRY METHOD; CRYSTAL-STRUCTURE;

D O I：

10.1070/RC2009v078n06ABEH004032

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A general strategy of molecular modelling of biological receptors and their interaction with ligands is considered. Procedures for construction of protein 3D models, molecular docking, model quality assessment and determination of the free energy of protein binding with ligands are discussed. Methods of molecular design of novel drugs based on molecular models of biological targets, namely, virtual screening and de novo design are presented. Application of the approaches listed above to modelling of a number of pharmacologically significant receptors, analysis of receptor-ligand interactions and design of novel biologically active organic compounds is exemplified. The bibliography includes 314 references.

引用

页码：495 / 511

页数：17

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