Comparison of algorithms for dissimilarity-based compound selection

被引：160

作者：

Snarey, M ^{[1
]}

Terrett, NK

Willett, P

Wilton, DJ

机构：

[1] Pfizer Cent Res, Sandwich, Kent, England

[2] Univ Sheffield, Western Bank, Krebs Inst Biomolec Res, Sheffield, S Yorkshire, England

[3] Univ Sheffield, Western Bank, Dept Informat Studies, Sheffield, S Yorkshire, England

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 1997年 / 15卷 / 06期

关键词：

D O I：

10.1016/S1093-3263(98)00008-4

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Dissimilarity-based compound selection has been suggested as an effective method for selecting structural diverse subsets of chemical databases. This article reports a comparison of several maximum-dissimilarity and sphere-exclusion algorithms for dissimilarity-based selection. The effectiveness of the algorithms is quantified by the numbers of biological activity classes identified in subsets selected from the World Drugs Index database, and by the numbers of active compounds identified in feedback searches of this database. The experiments demonstrate the general effectiveness and efficiency of the MaxMin algorithm. (C) 1998 by Elsevier Science Inc.

引用

页码：372 / 385

页数：14

共 30 条

[1] On the use of information theory for assessing molecular diversity [J].