Journal
SCIENTIFIC REPORTS
Volume 5, Issue -, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/srep17209
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Funding
- Schrodinger KK
- Namiki Shoji Co., Ltd.
- NEC
- NVIDIA
- Research Organization for Information Science and Technology (RIST)
- AXIOHELIX Co. Ltd.
- Accelrys
- HPCTECH Corporation
- Information and Mathematical Science and Bioinformatics Co. Ltd.
- DataDirect Networks
- DELL
- Leave a Nest Co. Ltd.
- Chuo University Joint Research Grant
- Grants-in-Aid for Scientific Research [26120528, 15H02776, 15J11261, 26730152] Funding Source: KAKEN
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A search of broader range of chemical space is important for drug discovery. Different methods of computer-aided drug discovery (CADD) are known to propose compounds in different chemical spaces as hit molecules for the same target protein. This study aimed at using multiple CADD methods through open innovation to achieve a level of hit molecule diversity that is not achievable with any particular single method. We held a compound proposal contest, in which multiple research groups participated and predicted inhibitors of tyrosine-protein kinase Yes. This showed whether collective knowledge based on individual approaches helped to obtain hit compounds from a broad range of chemical space and whether the contest-based approach was effective.
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