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Journal of Biomolecular Screening
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Evaluating the High-Throughput Screening Computations

Paula Therese Lang

Chemistry and Chemical Biology Graduate Program and Department of Pharmaceutical Chemistry, University of California, San Francisco.

Irwin D. Kuntz

Department of Pharmaceutical Chemistry, University of California, San Francisco.; 600 16th St., Box 2240, Genentech Hall N474A, San Francisco, CA 94143-2240E-mail:kuntz{at}cgl.ucsf.edu

Gerald M. Maggiora

College of Pharmacy, University of Arizona, Tucson

Jürgen Bajorath

Department of Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-University Bonn, Germany

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.

Key Words: high-throughput screening • docking • QSAR/MS • DHFR • judges’ review

This version was published on October 1, 2005

Journal of Biomolecular Screening, Vol. 10, No. 7, 649-652 (2005)
DOI: 10.1177/1087057105281269
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