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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@article{Edgar2000EffectivenessOR, title={Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures.}, author={Sarah Edgar and John D. Holliday and Peter Willett}, journal={Journal of molecular graphics & modelling}, year={2000}, volume={18 4-5}, pages={343-57} }