Computational Approaches to Target Fishing and Ligand Profiling

被引：4

作者：

Rognan, Didier ^{[1
]}

机构：

[1] Univ Strasbourg, CNRS, UMR7200, Lab Innovat Therapeut, F-67400 Illkirch Graffenstaden, France

来源：

THEORY AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY: THE FIRST DECADE OF THE SECOND MILLENNIUM | 2012年 / 1456卷

关键词：

chemogenomics; drug design; ligand; selectivity; PROTEIN-COUPLED-RECEPTORS; DRUGGABLE BINDING-SITES; CHEMOGENOMICS APPROACH; SC-PDB; DRUGS; SPACE; IDENTIFICATION; VALIDATION; DISCOVERY; CONSTITUENTS;

D O I：

10.1063/1.4730655

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The explosion of publicly available bioactivity data has fostered the development of computational methods to predict target-ligand interactions at a very large scale. This survey will review all possible approaches from ligand-centric methods to target-ligand structural methods. Depending on the target and the context, strengths and limitations of herein present approaches are critically discussed.

引用

页码：157 / 164

页数：8

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