Identification of potential inhibitors based on compound proposal contest: Tyrosine-protein kinase Yes as a target
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 ope...
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| Veröffentlicht in: | Scientific reports 2015-11, Vol.5 (1), p.17209-17209, Article 17209 |
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| creator | Chiba, Shuntaro Ikeda, Kazuyoshi Ishida, Takashi Gromiha, M. Michael Taguchi, Y-h. Iwadate, Mitsuo Umeyama, Hideaki Hsin, Kun-Yi Kitano, Hiroaki Yamamoto, Kazuki Sugaya, Nobuyoshi Kato, Koya Okuno, Tatsuya Chikenji, George Mochizuki, Masahiro Yasuo, Nobuaki Yoshino, Ryunosuke Yanagisawa, Keisuke Ban, Tomohiro Teramoto, Reiji Ramakrishnan, Chandrasekaran Thangakani, A. Mary Velmurugan, D. Prathipati, Philip Ito, Junichi Tsuchiya, Yuko Mizuguchi, Kenji Honma, Teruki Hirokawa, Takatsugu Akiyama, Yutaka Sekijima, Masakazu |
| description | 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. |
| doi_str_mv | 10.1038/srep17209 |
| format | Article |
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Mary ; Velmurugan, D. ; Prathipati, Philip ; Ito, Junichi ; Tsuchiya, Yuko ; Mizuguchi, Kenji ; Honma, Teruki ; Hirokawa, Takatsugu ; Akiyama, Yutaka ; Sekijima, Masakazu</creatorcontrib><description>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. 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| subjects | 631/114/2248 631/154/1435/2418 Drug Evaluation, Preclinical Humanities and Social Sciences Humans multidisciplinary Principal Component Analysis Protein Kinase Inhibitors - analysis Protein Kinase Inhibitors - pharmacology Proto-Oncogene Proteins c-yes - antagonists & inhibitors Proto-Oncogene Proteins c-yes - chemistry Reproducibility of Results Science src-Family Kinases - metabolism |
| title | Identification of potential inhibitors based on compound proposal contest: Tyrosine-protein kinase Yes as a target |
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