Comparison of Methods for Sequential Screening of Large Compound Sets

Author(s): Paul E. Blower, Kevin P. Cross, Gabriel S. Eichler, Glenn J. Myatt, John N. Weinstein, Chihae Yang

Journal Name: Combinatorial Chemistry & High Throughput Screening
Accelerated Technologies for Biotechnology, Bioassays, Medicinal Chemistry and Natural Products Research

Volume 9 , Issue 2 , 2006


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Abstract:

Sequential screening is an iterative procedure that can greatly increase hit rates over random screening or noniterative procedures. We studied the effects of three factors on enrichment rates: the method used to rank compounds, the molecular descriptor set and the selection of initial training set. The primary factor influencing recovery rates was the method of selecting the initial training set. Rates for recovering active compounds were substantially lower with the diverse training sets than they were with training sets selected by other methods. Because structure-activity information is incrementally enhanced in intermediate training sets, sequential screening provides significant improvement in the average rate of recovery of active compounds when compared with non-iterative selection procedures.

Keywords: Sequential screening, training set selection, Nadaraya-Watson kernel, recursive partitioning, k-nearest neighbors, random forest

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Article Details

VOLUME: 9
ISSUE: 2
Year: 2006
Page: [115 - 122]
Pages: 8
DOI: 10.2174/138620706775541882
Price: $65

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