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Journal of Biomolecular Screening
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Article

Evaluating the High-Throughput Screening Computations

Paula Therese Lang1, Irwin D. Kuntz2*, Gerald M. Maggiora3, Jürgen Bajorath4

1 Chemistry and Chemical Biology Graduate Program, University of California, San Francisco.
2 Department of Pharmaceutical Chemistry, University of California, San Francisco.
3 College of Pharmacy, University of Arizona, Tucson.
4 Department of Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-University Bonn, Germany.

* To whom correspondence should be addressed. E-mail: kuntz{at}cgl.ucsf.edu.


  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.

Key Words: high-throughput screening, docking, QSAR/MS, DHFR, judges' review

First published on September 16, 2005, doi:10.1177/1087057105281269

Journal of Biomolecular Screening 2005;10:649.

A more recent version of this article appeared on October 1, 2005

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