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

@article{citeulike:3814721, 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. 10.1177/1087057105281365}, author = {Rogers, David and Brown, Robert D. and Hahn, Mathew}, citeulike-article-id = {3814721}, citeulike-linkout-0 = {http://dx.doi.org/10.1177/1087057105281365}, citeulike-linkout-1 = {http://jbx.sagepub.com/cgi/content/abstract/10/7/682}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/16170046}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=16170046}, day = {1}, doi = {10.1177/1087057105281365}, journal = {J Biomol Screen}, keywords = {bayesian, fingerprints}, month = {October}, number = {7}, pages = {682--686}, posted-at = {2008-12-20 17:07:24}, priority = {2}, title = {Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up}, url = {http://dx.doi.org/10.1177/1087057105281365}, volume = {10}, year = {2005} }

TY - JOUR ID - citeulike:3814721 L3 - citeulike-article-id:3814721 N2 - 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. 10.1177/1087057105281365 IS - 7 JF - J Biomol Screen EP - 686 TI - Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up VL - 10 SP - 682 KW - bayesian KW - fingerprints AU - Rogers, David AU - Brown, Robert AU - Hahn, Mathew PY - 2005/10/01/ UR - http://dx.doi.org/10.1177/1087057105281365 ER -