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Journal of Biomolecular Screening
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What's this?

Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up

David Rogers

Robert D. Brown

Mathew Hahn

SciTegic, Inc., 9665 Chesapeake Drive #401, San Diego, CA 92123drogers{at}scitegic.com

This article describes the use of a combination of extended-connectivity fingerprints (ECFPs) and Laplacian-modified Bayesian analysis in a study of the inhibition of Escherichia coli dihydrofolate reductase. The McMaster High-Throughput Screening Lab at McMaster University proposed a competition to predict the hits in a separate test set of 50,000 compounds. Although the problem seemed best approached with 3D methods, the authors show that 2D methods offer surprisingly competitive results with a low computational cost.

Key Words: extended-connectivity fingerprints • Laplacian-modified Bayesian analysis • high-throughput screening • computational methods

This version was published on October 1, 2005

Journal of Biomolecular Screening, Vol. 10, No. 7, 682-686 (2005)
DOI: 10.1177/1087057105281365
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