Journal
SCIENTIFIC REPORTS
Volume 7, Issue -, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/s41598-017-10275-4
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Funding
- Research Organization for Information Science and Technology (RIST)
- Japan Biological Informatics Consortium (JBIC)
- HPCTECH Corporation
- Schrodinger K.K.
- IMSBIO Co., Ltd.
- Dassault Systemes Biovia K.K.
- DiscoveResource, Inc.
- DataDirect Networks Japan, Inc.
- DELL
- Namiki Shoji Co., Ltd.
- NEC Corporation
- MITSUI KNOWLEDGE INDUSTRY CO., LTD.
- Lisit, Co., Ltd.
- Leave a Nest Co., Ltd.
- Level Five Co., Ltd.
- Japan Science and Technology Agency, JST
- Japan Agency for Medical Research and Development, AMED
- Direct For Computer & Info Scie & Enginr
- Div Of Information & Intelligent Systems [1319551] Funding Source: National Science Foundation
- Grants-in-Aid for Scientific Research [15H02776, 16K07315, 17J06897, 16J09021, 17H01814] Funding Source: KAKEN
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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.
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