ArticleScientific reports2019
A prospective compound screening contest identified broader inhibitors for Sirtuin 1.
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Article in Scientific reports, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11citing papers in PubMed
3.0field-weighted citation impact, top 8% of its field
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Who cites it
11 citing papers in PubMed, 34 citations in OpenAlex.
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- Recent Advances in the Discovery of SIRT1/2 Inhibitors via Computational Methods: A Perspective.Pharmaceuticals (Basel, Switzerland) · 2024Review
- Gargoyles: An Open Source Graph-Based Molecular Optimization Method Based on Deep Reinforcement Learning.ACS omega · 2023Article
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- Quantitative comparison of protein-protein interaction interface using physicochemical feature-based descriptors of surface patches.Frontiers in molecular biosciences · 2023Article
- Virtual Screening in the Identification of Sirtuins' Activity Modulators.Molecules (Basel, Switzerland) · 2022Review
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- Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates.Scientific reports · 2020Article
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Authors and funding
53 authors at 20 institutions in 4 countries.
Shuntaro ChibaEducation Academy of Computational Life Sciences (ACLS), Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, 226-8501, Japan.ORCID http://orcid.org/0000-0002-5118-6373
Masahito OhueDepartment of Computer Science, School of Computing, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo, 152-8550, Japan.ORCID http://orcid.org/0000-0002-0120-1643
Anastasiia GryniukovaBienta/Enamine Ltd., 78 Chervonotkatska Street 78, Kyiv, 02094, Ukraine.
Petro BoryskoBienta/Enamine Ltd., 78 Chervonotkatska Street 78, Kyiv, 02094, Ukraine.
Sergey ZozulyaBienta/Enamine Ltd., 78 Chervonotkatska Street 78, Kyiv, 02094, Ukraine.ORCID http://orcid.org/0000-0002-1179-2993
Nobuaki YasuoDepartment of Computer Science, School of Computing, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo, 152-8550, Japan.
Ryunosuke YoshinoEducation Academy of Computational Life Sciences (ACLS), Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, 226-8501, Japan.
Kazuyoshi IkedaFaculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, 105-8512, Japan.
Woong-Hee ShinDepartment of Biological Science, Purdue University, West Lafayette, Indiana, 47907, USA.ORCID http://orcid.org/0000-0003-3462-0243
Daisuke KiharaDepartment of Biological Science, Purdue University, West Lafayette, Indiana, 47907, USA.ORCID http://orcid.org/0000-0003-4091-6614
Mitsuo IwadateDepartment of Biological Sciences, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo, 112-8551, Japan.
Hideaki UmeyamaDepartment of Biological Sciences, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo, 112-8551, Japan.
Takaaki IchikawaDepartment of Biological Sciences, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo, 112-8551, Japan.
Reiji TeramotoDiscovery technology research department, Research division, Chugai Pharmaceutical Co.,Ltd., 200, Kajiwara, Kamakura, Kanagawa, 247-8530, Japan.
Kun-Yi HsinOkinawa Institute of Science and Technology Graduate University, 1919-1 Tancha, Onna-son, Kunigami, Okinawa, 904-0495, Japan.
Vipul GuptaThe Systems Biology Research Institute, Falcon Building 5F, 5-6-9 Shirokanedai, Minato-ku, Tokyo, 108-0071, Japan.ORCID http://orcid.org/0000-0003-3345-7288
Hiroaki KitanoOkinawa Institute of Science and Technology Graduate University, 1919-1 Tancha, Onna-son, Kunigami, Okinawa, 904-0495, Japan.
Mika SakamotoGraduate School of Humanities and Sciences, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo, 112-8610, Japan.ORCID http://orcid.org/0000-0003-4636-6959
Akiko HiguchiDepartment of Computational Biology and Medical Sciences, Graduate School of Frontier Sciences, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8654, Japan.
Nobuaki MiuraGraduate School of Humanities and Sciences, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo, 112-8610, Japan.
Kei YuraGraduate School of Humanities and Sciences, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo, 112-8610, Japan.ORCID http://orcid.org/0000-0003-0197-5478
Masahiro MochizukiEducation Academy of Computational Life Sciences (ACLS), Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, 226-8501, Japan.
Chandrasekaran RamakrishnanDepartment of Biotechnology, Bhupat Jyoti Mehta School of Biosciences, Indian Institute of Technology Madras, Chennai, 600036, Tamilnadu, India.ORCID http://orcid.org/0000-0003-4622-2496
A Mary ThangakaniDepartment of Biotechnology, Bhupat Jyoti Mehta School of Biosciences, Indian Institute of Technology Madras, Chennai, 600036, Tamilnadu, India.
D VelmuruganCAS in Crystallography and Biophysics and Bioinformatics Facility, University of Madras, Chennai, 600025, Tamilnadu, India.
M Michael GromihaAdvanced Computational Drug Discovery Unit, Tokyo Institute of Technology, J3-23-4259 Nagatsutacho, Midori-ku, Yokohama, 226-8501, Japan.
Itsuo NakaneOkazaki City Hall, 2-9 Juo-cho Okazaki, Aichi, 444-8601, Japan.
Nanako UchidaIQVIA Services Japan K.K., 4-10-18 Takanawa Minato-ku, Tokyo, 108-0074, Japan.
Hayase HakariyaInstitute for Chemical Research, Kyoto University, Uji, Kyoto, 611-0011, Japan.
Modong TanDepartment of Chemistry & Biotechnology, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8654, Japan.
Hironori K NakamuraBiomodeling Research Co., Ltd., 1-704-2 Uedanishi, Tenpaku-ku, Nagoya, 468-0058, Japan.
Shogo D SuzukiDepartment of Computer Science, School of Computing, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo, 152-8550, Japan.
Tomoki ItoFaculty of Medicine, Akita University, 1-1-1 Hondo, Akita, 010-8543, Japan.
Masahiro KawataniFaculty of Medicine, Akita University, 1-1-1 Hondo, Akita, 010-8543, Japan.
Kentaroh KudohFaculty of Medicine, Akita University, 1-1-1 Hondo, Akita, 010-8543, Japan.
Sakurako TakashinaFaculty of Medicine, Akita University, 1-1-1 Hondo, Akita, 010-8543, Japan.
Kazuki Z YamamotoIsotope Science Center, The University of Tokyo, 2-11- 16, Yayoi, Bunkyo-ku, Tokyo, 113-0032, Japan.ORCID http://orcid.org/0000-0001-6231-0475
Yoshitaka MoriwakiDepartment of Biotechnology, The University of Tokyo, 1-1-1 Yayoi, Bunkyo-ku, Tokyo, 113-8657, Japan.ORCID http://orcid.org/0000-0003-0448-9790
Keita OdaGoogle Japan Inc., 6-10-1 Roppongi, Minato-ku, Tokyo, 106-6126, Japan.
Daisuke KobayashiDepartment of Computational Science and Engineering, Nagoya University, Furocho, Chikusa-ku, Nagoya, 464-8603, Japan.
Tatsuya OkunoTosei General Hospital, 160 Nishioiwake-cho, Seto, Aichi, 489-8642, Japan.
Shintaro MinamiDepartment of Complex Systems Science, Graduate School of Information Science, Nagoya University, Furocho, Chikusa, Nagoya, 464-8601, Japan.
George ChikenjiDepartment of Computational Science and Engineering, Nagoya University, Furocho, Chikusa-ku, Nagoya, 464-8603, Japan.
Philip PrathipatiNational Institutes for Biomedical Innovation, Health and Nutrition, Osaka, 567-0085, Japan.ORCID http://orcid.org/0000-0002-7889-779X
Chioko NagaoNational Institutes for Biomedical Innovation, Health and Nutrition, Osaka, 567-0085, Japan.
Attayeb MohsenNational Institutes for Biomedical Innovation, Health and Nutrition, Osaka, 567-0085, Japan.
Mari ItoNational Institutes for Biomedical Innovation, Health and Nutrition, Osaka, 567-0085, Japan.
Kenji MizuguchiNational Institutes for Biomedical Innovation, Health and Nutrition, Osaka, 567-0085, Japan.ORCID http://orcid.org/0000-0003-3021-7078
Teruki HonmaDepartment of Computer Science, School of Computing, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo, 152-8550, Japan.
Takashi IshidaEducation Academy of Computational Life Sciences (ACLS), Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, 226-8501, Japan.ORCID http://orcid.org/0000-0002-9478-3223
Takatsugu HirokawaMolecular Profiling Research Center for Drug Discovery, National Institute of Advanced Industrial Science and Technology, 2-4-7 Aomi, Koto-ku, Tokyo, 135-0064, Japan.ORCID http://orcid.org/0000-0002-3180-5050
Yutaka AkiyamaEducation Academy of Computational Life Sciences (ACLS), Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, 226-8501, Japan.ORCID http://orcid.org/0000-0003-2863-8703
Masakazu SekijimaEducation Academy of Computational Life Sciences (ACLS), Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, 226-8501, Japan. sekijima@c.titech.ac.jp.ORCID http://orcid.org/0000-0002-3806-9535
Tokyo Institute of Technology · JPNational Institute of Biomedical Innovation, Health and Nutrition · JPAkita University · JPThe University of Tokyo · JPChuo University · JPEnamine (Ukraine) · UANagoya University · JPOtsuka (Japan) · JPIndian Institute of Technology Madras · INOkinawa Institute of Science and Technology Graduate University · JPKeio University · JPKyoto University · JPOkazaki City Hospital · JPPreferred Networks (Japan) · JPPurdue University West Lafayette · USSystems Biology Institute · JPTosei General Hospital · JPUniversity of Indianapolis · USUniversity of Madras · INUniversity of Tsukuba · JP
Funding
No grant is acknowledged in the PubMed record.
Abstract
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.
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