Building a chemical space based on fragment descriptors

被引：16

作者：

Baskin, Igor ^{[2
]}

Varnek, Alexandre ^{[1
]}

机构：

[1] Univ Strasbourg, Lab Infochim, CNRS, UMR 7177, F-67000 Strasbourg, France

[2] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119992, Russia

来源：

COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING | 2008年 / 11卷 / 08期

关键词：

fragmental approach; fragment descriptors; QSAR; QSPR; filtering; similarity; virtual screening; in silico design;

D O I：

10.2174/138620708785739907

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

This article reviews the application of fragment descriptors at different stages of virtual screening: filtering, similarity search, and direct activity assessment using QSAR/QSPR models. Several case studies are considered. It is demonstrated that the power of fragment descriptors stems from their universality, very high computational efficiency, simplicity of interpretation and versatility.

引用

页码：661 / 668

页数：8

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