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Hoffmann, R. A wiki for the life sciences where authorship matters. Nature Genetics (2008)
 

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

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.[1]

References

  1. Using extended-connectivity fingerprints with Laplacian-modified Bayesian analysis in high-throughput screening follow-up. Rogers, D., Brown, R.D., Hahn, M. Journal of biomolecular screening : the official journal of the Society for Biomolecular Screening. (2005) [Pubmed]
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