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

Abstract

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.

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Authors/Creators:	Edgar, S.J. Holliday, J.D. (j.d.holliday@sheffield.ac.uk) Willett, P. (p.willett@sheffield.ac.uk)
Copyright, Publisher and Additional Information:	Copyright © 2000 Elsevier Science Inc. This is an author produced electronic version of an article accepted for publication in Journal of Molecular Graphics and Modelling.
Keywords:	evaluation; fragment bit-strings; performance; retrieval effectiveness; similarity searching
Dates:	Published: August 2000
Institution:	The University of Sheffield
Academic Units:	The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield) The University of Sheffield > University of Sheffield Research Centres and Institutes > The Krebs Institute for Biomolecular Research (Sheffield)
Depositing User:	Repository Officer
Date Deposited:	15 Nov 2004
Last Modified:	05 Jun 2014 05:08
Published Version:	http://www.elsevier.com/locate/JMGM
Status:	Published
Refereed:	Yes
Identification Number:	https://doi.org/10.1016/S1093-3263(00)00061-9

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

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