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
Combinatorial Chemistry & High Throughput Screening
Title: Comparison of Methods for Sequential Screening of Large Compound Sets
Volume: 9 Issue: 2
Author(s): Paul E. Blower, Kevin P. Cross, Gabriel S. Eichler, Glenn J. Myatt, John N. Weinstein and Chihae Yang
Affiliation:
Keywords: Sequential screening, training set selection, Nadaraya-Watson kernel, recursive partitioning, k-nearest neighbors, random forest
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.
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Cite this article as:
Blower E. Paul, Cross P. Kevin, Eichler S. Gabriel, Myatt J. Glenn, Weinstein N. John and Yang Chihae, Comparison of Methods for Sequential Screening of Large Compound Sets, Combinatorial Chemistry & High Throughput Screening 2006; 9 (2) . https://dx.doi.org/10.2174/138620706775541882
DOI https://dx.doi.org/10.2174/138620706775541882 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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