Parameter based methods for compound selection from chemical databases

被引：103

作者：

Hudson, BD ^{[1
]}

Hyde, RM ^{[1
]}

Rahr, E ^{[1
]}

Wood, J ^{[1
]}

机构：

[1] UNIV ST ANDREWS,DEPT CHEM,ST ANDREWS KY16 9ST,FIFE,SCOTLAND

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1996年 / 15卷 / 04期

关键词：

compound selection; high throughput screening; representative sets; chemical databases;

D O I：

10.1002/qsar.19960150402

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Two algorithms for the selection of subsets of compounds from chemical databases are presented and discussed. The first is designed to select representative subsets whilst the second is intended to select compounds which cover the available property space. Both make use of calculated physicochemical parameters in contrast to more common methods based on molecular fingerprints. This is an approach to molecular similarity which has proved successful in the past. The methods are illustrated with examples and discussed.

引用

页码：285 / 289

页数：5

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