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Updated: Jun 14, 2026
Identification of Kinase-substrate Pairs Using High Throughput Screening
Published on: August 29, 2015
An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein
Shuntaro Chiba1,2, Takashi Ishida1,2,3, Kazuyoshi Ikeda4
1Advanced Computational Drug Discovery Unit, Institute of Innovative Research, Tokyo Institute of Technology, J3-23 4259 Nagatsuta-cho, Midori-ku, Yokohama, 226-8501, Japan.
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.
