title: Evaluating the high-throughput screening computations.
abstract: The judges evaluated the submissions for the McMaster University High-Throughput Data-Mining and Docking Competition based on 3 criteria: identification of active compounds, percent enrichment, and overview of the competition. Using these metrics, 4 of the participating groups found meaningful enrichment, and 3 groups made perceptive comments about the general nature of the competition.
authors.affiliation: Chemistry and Chemical Biology Graduate Program, University of California, San Francisco, CA, USA.
authors.forename: Paula Therese
authors.initials: PT
authors.lastname: Lang
authors.forename: Irwin D
authors.initials: ID
authors.lastname: Kuntz
authors.forename: Gerald M
authors.initials: GM
authors.lastname: Maggiora
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
mesh_terms: D019295:Computational Biology / Q000379:methods*; D004926:Escherichia coli / Q000201:enzymology; D029968:Escherichia coli Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000378:metabolism; D005493:Folic Acid Antagonists / Q000737:chemistry; D008956:Models, Chemical; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry / Q000378:metabolism
chemical_list: D029968:Escherichia coli Proteins; D005493:Folic Acid Antagonists; D013762:Tetrahydrofolate Dehydrogenase