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An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes
Chandrasekaran Ramakrishnan,
Published in Nature Publishing Group
2017
PMID: 28931921
Volume: 7
   
Issue: 1
Abstract
We propose a new iterative screening contest method to identify target protein inhibitors. After conducting a compound screening contest in 2014, we report results acquired from a contest held in 2015 in this study. Our aims were to identify target enzyme inhibitors and to benchmark a variety of computer-Aided drug discovery methods under identical experimental conditions. In both contests, we employed the tyrosine-protein kinase Yes as an example target protein. Participating groups virtually screened possible inhibitors from a library containing 2.4 million compounds. Compounds were ranked based on functional scores obtained using their respective methods, and the top 181 compounds from each group were selected. Our results from the 2015 contest show an improved hit rate when compared to results from the 2014 contest. In addition, we have successfully identified a statistically-warranted method for identifying target inhibitors. Quantitative analysis of the most successful method gave additional insights into important characteristics of the method used. © 2017 The Author(s).
About the journal
JournalScientific Reports
PublisherNature Publishing Group
ISSN20452322
Open AccessNo
Concepts (25)
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    Enzyme inhibitor
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    Protein binding
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    PROTEIN KINASE INHIBITOR
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    PROTEIN KINASE YES
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    YES1 PROTEIN, HUMAN
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    Antagonists and inhibitors
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    Chemical structure
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    Chemistry
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    Drug development
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    HIGH THROUGHPUT SCREENING
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    Human
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    Machine learning
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    Metabolism
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    Procedures
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    Reproducibility
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    Structure activity relation
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    Drug discovery
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    Enzyme inhibitors
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    HIGH-THROUGHPUT SCREENING ASSAYS
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    Humans
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    Molecular structure
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    PROTEIN KINASE INHIBITORS
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    PROTO-ONCOGENE PROTEINS C-YES
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    Reproducibility of results
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    Structure-activity relationship