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J Biomol Screen. 2005 Oct;10(7):682-6. Epub 2005 Sep 16.

Using extended-connectivity fingerprints with Laplacian-modified Bayesian analysis in high-throughput screening follow-up.

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  • 1SciTegic Inc., 9665 Chesapeake Drive number 401, San Diego, CA 92123, USA. drogers@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.

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