Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 48, Issue 22, Pages 7049-7054Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jm050316n
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We test the hypothesis that fusing the outputs of similarity searches based on a single bioactive reference structure and on its nearest neighbors (of unknown activity) is more effective (in terms of numbers of high-ranked active structures) than a similarity search involving just the reference structure. This turbo similarity searching approach provides a simple way to enhance the effectiveness of simulated virtual screening searches of the MDL Drug Data Report database.
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