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An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes
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 com...
| Autores principales: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5607274/ https://www.ncbi.nlm.nih.gov/pubmed/28931921 http://dx.doi.org/10.1038/s41598-017-10275-4 |
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| author | Chiba, Shuntaro Ishida, Takashi Ikeda, Kazuyoshi Mochizuki, Masahiro Teramoto, Reiji Taguchi, Y-h. Iwadate, Mitsuo Umeyama, Hideaki Ramakrishnan, Chandrasekaran Thangakani, A. Mary Velmurugan, D. Gromiha, M. Michael Okuno, Tatsuya Kato, Koya Minami, Shintaro Chikenji, George Suzuki, Shogo D. Yanagisawa, Keisuke Shin, Woong-Hee Kihara, Daisuke Yamamoto, Kazuki Z. Moriwaki, Yoshitaka Yasuo, Nobuaki Yoshino, Ryunosuke Zozulya, Sergey Borysko, Petro Stavniichuk, Roman Honma, Teruki Hirokawa, Takatsugu Akiyama, Yutaka Sekijima, Masakazu |
| author_facet | Chiba, Shuntaro Ishida, Takashi Ikeda, Kazuyoshi Mochizuki, Masahiro Teramoto, Reiji Taguchi, Y-h. Iwadate, Mitsuo Umeyama, Hideaki Ramakrishnan, Chandrasekaran Thangakani, A. Mary Velmurugan, D. Gromiha, M. Michael Okuno, Tatsuya Kato, Koya Minami, Shintaro Chikenji, George Suzuki, Shogo D. Yanagisawa, Keisuke Shin, Woong-Hee Kihara, Daisuke Yamamoto, Kazuki Z. Moriwaki, Yoshitaka Yasuo, Nobuaki Yoshino, Ryunosuke Zozulya, Sergey Borysko, Petro Stavniichuk, Roman Honma, Teruki Hirokawa, Takatsugu Akiyama, Yutaka Sekijima, Masakazu |
| author_sort | Chiba, Shuntaro |
| collection | PubMed |
| description | 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. |
| format | Online Article Text |
| id | pubmed-5607274 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2017 |
| publisher | Nature Publishing Group UK |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-56072742017-09-24 An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes Chiba, Shuntaro Ishida, Takashi Ikeda, Kazuyoshi Mochizuki, Masahiro Teramoto, Reiji Taguchi, Y-h. Iwadate, Mitsuo Umeyama, Hideaki Ramakrishnan, Chandrasekaran Thangakani, A. Mary Velmurugan, D. Gromiha, M. Michael Okuno, Tatsuya Kato, Koya Minami, Shintaro Chikenji, George Suzuki, Shogo D. Yanagisawa, Keisuke Shin, Woong-Hee Kihara, Daisuke Yamamoto, Kazuki Z. Moriwaki, Yoshitaka Yasuo, Nobuaki Yoshino, Ryunosuke Zozulya, Sergey Borysko, Petro Stavniichuk, Roman Honma, Teruki Hirokawa, Takatsugu Akiyama, Yutaka Sekijima, Masakazu Sci Rep Article 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. Nature Publishing Group UK 2017-09-20 /pmc/articles/PMC5607274/ /pubmed/28931921 http://dx.doi.org/10.1038/s41598-017-10275-4 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
| spellingShingle | Article Chiba, Shuntaro Ishida, Takashi Ikeda, Kazuyoshi Mochizuki, Masahiro Teramoto, Reiji Taguchi, Y-h. Iwadate, Mitsuo Umeyama, Hideaki Ramakrishnan, Chandrasekaran Thangakani, A. Mary Velmurugan, D. Gromiha, M. Michael Okuno, Tatsuya Kato, Koya Minami, Shintaro Chikenji, George Suzuki, Shogo D. Yanagisawa, Keisuke Shin, Woong-Hee Kihara, Daisuke Yamamoto, Kazuki Z. Moriwaki, Yoshitaka Yasuo, Nobuaki Yoshino, Ryunosuke Zozulya, Sergey Borysko, Petro Stavniichuk, Roman Honma, Teruki Hirokawa, Takatsugu Akiyama, Yutaka Sekijima, Masakazu An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes |
| title | An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes |
| title_full | An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes |
| title_fullStr | An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes |
| title_full_unstemmed | An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes |
| title_short | An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes |
| title_sort | iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase yes |
| topic | Article |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5607274/ https://www.ncbi.nlm.nih.gov/pubmed/28931921 http://dx.doi.org/10.1038/s41598-017-10275-4 |
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