Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures.
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.
Edgar
S J
SJ
Krebs Institute of Biomolecular Research and Department of Information Studies, University of Sheffield, Sheffield, United Kingdom.
Holliday
J D
JD
Willett
P
P
D055598:Chemical Phenomena; D002621:Chemistry; D016208:Databases, Factual; D007256:Information Systems; D008956:Models, Chemical; D015394:Molecular Structure