A prospective compound screening contest identified broader inhibitors for Sirtuin 1

Potential inhibitors of a target biomolecule, NAD-dependent deacetylase Sirtuin 1, were identified by a contest-based approach, in which participants were asked to propose a prioritized list of 400 compounds from a designated compound library containing 2.5 million compounds using in silico methods...

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Bibliographic Details
Published in:Scientific reports 2019-12, Vol.9 (1), p.19585-12, Article 19585
Main Authors: Chiba, Shuntaro, Ohue, Masahito, Gryniukova, Anastasiia, Borysko, Petro, Zozulya, Sergey, Yasuo, Nobuaki, Yoshino, Ryunosuke, Ikeda, Kazuyoshi, Shin, Woong-Hee, Kihara, Daisuke, Iwadate, Mitsuo, Umeyama, Hideaki, Ichikawa, Takaaki, Teramoto, Reiji, Hsin, Kun-Yi, Gupta, Vipul, Kitano, Hiroaki, Sakamoto, Mika, Higuchi, Akiko, Miura, Nobuaki, Yura, Kei, Mochizuki, Masahiro, Ramakrishnan, Chandrasekaran, Thangakani, A. Mary, Velmurugan, D., Gromiha, M. Michael, Nakane, Itsuo, Uchida, Nanako, Hakariya, Hayase, Tan, Modong, Nakamura, Hironori K., Suzuki, Shogo D., Ito, Tomoki, Kawatani, Masahiro, Kudoh, Kentaroh, Takashina, Sakurako, Yamamoto, Kazuki Z., Moriwaki, Yoshitaka, Oda, Keita, Kobayashi, Daisuke, Okuno, Tatsuya, Minami, Shintaro, Chikenji, George, Prathipati, Philip, Nagao, Chioko, Mohsen, Attayeb, Ito, Mari, Mizuguchi, Kenji, Honma, Teruki, Ishida, Takashi, Hirokawa, Takatsugu, Akiyama, Yutaka, Sekijima, Masakazu
Format: Article
Language:English
Subjects:
101/47
631/114/2248
639/705/258
Bioinformatics
Biology
Biotechnology
Computer science
Enzyme inhibitors
Humanities and Social Sciences
Kinases
Libraries
multidisciplinary
NAD
Proteins
R&D
Research & development
Science
Science (multidisciplinary)
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Summary:Potential inhibitors of a target biomolecule, NAD-dependent deacetylase Sirtuin 1, were identified by a contest-based approach, in which participants were asked to propose a prioritized list of 400 compounds from a designated compound library containing 2.5 million compounds using in silico methods and scoring. Our aim was to identify target enzyme inhibitors and to benchmark computer-aided drug discovery methods under the same experimental conditions. Collecting compound lists derived from various methods is advantageous for aggregating compounds with structurally diversified properties compared with the use of a single method. The inhibitory action on Sirtuin 1 of approximately half of the proposed compounds was experimentally accessed. Ultimately, seven structurally diverse compounds were identified.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-019-55069-y