Effectiveness of retrieval in similarity searches of chemical databases: A review of performance measures

被引：51

作者：

Edgar, SJ

Holliday, JD

Willett, P

机构：

[1] Univ Sheffield, Krebs Inst Biomolec Res, Sheffield S10 2TN, S Yorkshire, England

[2] Univ Sheffield, Dept Informat Studies, Sheffield S10 2TN, S Yorkshire, England

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2000年 / 18卷 / 4-5期

关键词：

evaluation; fragment bit-strings; performance; retrieval effectiveness; similarity searching;

D O I：

10.1016/S1093-3263(00)00061-9

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

This article reviews measures for evaluating the effectiveness of similarity searches in chemical databases, drawing principally upon the many measures that have been described previously for evaluating the performance of text search engines. The use of the various measures is exemplified by fragment-based 2D similarity searches on several databases for which both structural and bioactivity data are available. It is concluded that the cumulative recall and G-H score measures are the most useful of those tested. (C) 2000 by Elsevier Science Inc.

引用

页码：343 / 357

页数：15

共 28 条

[1]

[Anonymous], MOL SIMILARITY DRUG

[2] A NOTE ON MEASURES OF SCREENING EFFECTIVENESS IN CHEMICAL SUBSTRUCTURE SEARCHING [J].