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PubMed · 16170046

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

David Rogers·Robert D Brown·Mathew Hahn
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Abstract

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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AlgorithmsBayes TheoremComputational BiologyEscherichia coliFolic Acid AntagonistsPeptide MappingTetrahydrofolate DehydrogenaseJournal Article

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David Rogers, Robert D Brown, Mathew Hahn. 2005-09-16. Using extended-connectivity fingerprints with Laplacian-modified Bayesian analysis in high-throughput screening follow-up.. https://doi.org/10.1177/1087057105281365

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