論文

• Ryunosuke Yoshino, Nobuaki Yasuo, Yohsuke Hagiwara, Takashi Ishida, Daniel Ken Inaoka, Yasushi Amano, Yukihiro Tateishi, Kazuki Ohno, Ichiji Namatame, Tatsuya Niimi, Masaya Orita, Kiyoshi Kita, Yutaka Akiyama, Masakazu Sekijima. Discovery of a Hidden Trypanosoma cruzi Spermidine Synthase Binding Site and Inhibitors through In Silico, In Vitro, and X-ray Crystallography, ACS omega, Vol. 8, No. 29, pp. 25850-25860, July 2023.
• Ryo Nakayama, Ryota Shimizu, Taishi Haga, Takefumi Kimura, Yasunobu Ando, Shigeru Kobayashi, Nobuaki Yasuo, Masakazu Sekijima, Taro Hitosugi. Tuning of Bayesian optimization for materials synthesis: simulation of the one-dimensional case, Science and Technology of Advanced Materials: Methods, pp. 0-0, Dec. 2022.  公式リンク  
  
• Takayuki Kimura, Nobuaki Yasuo, Masakazu Sekijima, Brooke Lustig. Statistical potentials for RNA-protein interactions optimized by CMA-ES, Journal of Molecular Graphics and Modelling, Jan. 2022.  公式リンク  
  
• Kazuki Z. Yamamoto, Nobuaki Yasuo, Masakazu Sekijima. Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides, Journal of Chemical Information and Modeling, Vol. 62, No. 2, pp. 350-358, Jan. 2022.  公式リンク  
  
• Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima. MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning, Journal of Cheminformatics, Dec. 2021.  公式リンク  
  
• Nobuaki Yasuo, Takashi Ishida, Masakazu Sekijima. Computer aided drug discovery review for infectious diseases with case study of anti-Chagas project, Aug. 2021.
• Kou Miyamoto, Nobuaki Yasuo, Yinli Chen, Daiki Sato, Jinhua She. Determination of LQR weights by Bayesian optimization method using multiple earthquake waves, IEEE 46th Annual Conference of the IEEE Industrial Electronics Society(IECON2020), Proceedings of IEEE 46th Annual Conference of the IEEE Industrial Electronics Society(IECON2020), IEEE, pp. 2651-2655, Oct. 2020.
• Yu Miyazaki, Ryo Nakayama, Nobuaki Yasuo, Yuki Watanabe, Ryota Shimizu, Daniel M. Packwood, Kazunori Nishio, Yasunobu Ando, Masakazu Sekijima, Taro Hitosugi. Bayesian statistics-based analysis of AC impedance spectra, AIP Advances, Apr. 2020.  公式リンク  
  
• Ryunosuke Yoshino, Nobuaki Yasuo, Masakazu Sekijima. Molecular Dynamics Simulation reveals the mechanism by which the Influenza Cap-dependent Endonuclease acquires resistance against Baloxavir marboxil, Scientific Reports, Dec. 2019.  公式リンク  
  
• Shuntaro Chiba, Masahito Ohue, Anastasiia Gryniukova, Petro Borysko, Sergey Zozulya, Nobuaki Yasuo, Ryunosuke Yoshino, Kazuyoshi Ikeda, Woong-Hee Shin, Daisuke Kihara, Mitsuo Iwadate, Hideaki Umeyama, Takaaki Ichikawa, Reiji Teramoto, Kun-Yi Hsin, Vipul Gupta, Hiroaki Kitano, Mika Sakamoto, Akiko Higuchi, Nobuaki Miura, Kei Yura, Masahiro Mochizuki, Chandrasekaran Ramakrishnan, A. Mary Thangakani, D. Velmurugan, M. Michael Gromiha, Itsuo Nakane, Nanako Uchida, Hayase Hakariya, Modong Tan, Hironori Nakamura, Shogo Suzuki, Tomoki Ito, Masahiro Kawatani, Kentaroh Kudoh, Sakurako Takashina, Kazuki Yamamoto, Yoshitaka Moriwaki, Keita Oda, Daisuke Kobayashi, Tatsuya Okuno, Shintaro Minami, George Chikenji, Philip Prathipati, Chioko Nagao, Attayeb Mohsen, Mari Ito, Kenji Mizuguchi, Teruki Honma, Takashi Ishida, Takatsugu Hirokawa, Yutaka Akiyama, Masakazu Sekijima.. A prospective compound screening contest identified broader inhibitors for Sirtuin 1, Scientific Reports, 9, Dec. 2019.  公式リンク  
  
• Nobuaki Yasuo, Masakazu Sekijima. Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning, Journal of Chemical Information and Modeling, Vol. 59, No. 3, pp. 1050-1061, Mar. 2019.  公式リンク  
  
• Kou Miyamoto, Jinhua She, Daiki Sato, Nobuaki Yasuo. Automatic determination of LQR weighting matrices for active structural control, Engineering Structures, Elsevier, Vol. 174, pp. 308-321, Nov. 2018.
• Wakui, N., Yoshino, R., Yasuo, N., Ohue, M., Sekijima, M.. Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: A molecular dynamics simulation approach, Journal of Molecular Graphics and Modelling, Vol. 79, pp. 166-174, Jan. 2018.  公式リンク  
  
• Shuntaro Chiba, Takashi Ishida, Kazuyoshi Ikeda, Masahiro Mochizuki, Reiji Teramoto, Y-h. Taguchi, Mitsuo Iwadate, Hideaki Umeyama, Chandrasekaran Ramakrishnan, A. Mary Thangakani, D. Velmurugan, M. Michael Gromiha, Tatsuya Okuno, Koya Kato, Shintaro Minami, George Chikenji, Shogo D. Suzuki, Keisuke Yanagisawa, Woong-Hee Shin, Daisuke Kihara, Kazuki Z. Yamamoto, Yoshitaka Moriwaki, Nobuaki Yasuo, Ryunosuke Yoshino, Sergey Zozulya, Petro Borysko, Roman Stavniichuk, Teruki Honma, Takatsugu Hirokawa, Yutaka Akiyama, Masakazu Sekijima. An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes, Scientific Reports, Nature Publishing Group, Vol. 7, No. 12038, pp. 1-13, Sept. 2017.
• Ryunosuke Yoshino, Nobuaki Yasuo, Yohsuke Hagiwara, Takashi Ishida, Daniel Ken Inaoka, Yasushi Amano, Yukihiro Tateishi, Kazuki Ohno, Ichiji Namatame, Tatsuya Niimi, Masaya Orita, Kiyoshi Kita, Yutaka Akiyama, Masakazu Sekijima. In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease, Scientific Reports, Springer Nature, 7, July 2017.
• Shuntaro Chiba, Kazuyoshi Ikeda, Takashi Ishida, M. Michael Gromiha, Y-h. Taguchi, Mitsuo Iwadate, Hideaki Umeyama, Kun-Yi Hsin, Hiroaki Kitano, Kazuki Yamamoto, Nobuyoshi Sugaya, Koya Kato, Tatsuya Okuno, George Chikenji, Masahiro Mochizuki, Nobuaki Yasuo, Ryunosuke Yoshino, Keisuke Yanagisawa, Tomohiro Ban, Reiji Teramoto, Chandrasekaran Ramakrishnan, A. Mary Thangakani, D. Velmurugan, Philip Prathipati, Junichi Ito, Yuko Tsuchiya, Kenji Mizuguchi, Teruki Honma, Takatsugu Hirokawa, Yutaka Akiyama, Masakazu Sekijima. Identification of potential inhibitors based on compound proposal contest: Tyrosine-protein kinase Yes as a target, Scientific Reports, Vol. 5, No. 17209, Nov. 2015.
• Ryunosuke Yoshino, Nobuaki Yasuo, Daniel Ken Inaoka, Yohsuke Hagiwara, Kazuki Ohno, Masaya Orita, Masayuki Inoue, Tomoo Shiba, Shigeharu Harada, Teruki Honma, Emmanuel Oluwadare Balogun, Josmar Rodrigues da Rocha, Carlos Alberto Montanari, Kiyoshi Kita, Masakazu Sekijima. Pharmacophore Modeling for Anti-Chagas Drug Design Using the Fragment Molecular Orbital Method, PLOS ONE, May 2015.  公式リンク  
  

国際会議発表 (査読なし・不明)

• Naoki Wakui, Ryunosuke Yoshino, Nobuaki Yasuo, Masahito Ohue, Masakazu Sekijima. Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: a molecular dynamics simiulation approach, 4th IIT Madras-Tokyo Tech Joint Symposium on Frontiers in Bioinformatics: Large Scale Data Analysis, Resources and Drug Design, Nov. 2017.  公式リンク  
  

国内会議発表 (査読なし・不明)

• 中山 亮, 清水 亮太, 芳賀 太史, 木村 武史, 安藤 康伸, 安尾 信明, 関嶋 政和, 一杉 太郎. 物質合成に適したベイズ最適化のハイパーパラメータの探索, 第68回応用物理学会春季学術講演会, Mar. 2021.
• 酒向 正己, 千葉 真人, 安尾 信明, 渡部 一貴, 瀧本 啓人, 一杉 太郎, 関嶋 政和. Pb-free perovskite 化合物の bandgap 予測と合成結果, 第81回応用物理学会秋季学術講演会, Sept. 2020.
• 千葉 真人, 酒向 正己, 林 慶浩, 安藤 慎治, 安尾 信明, 関嶋 政和, 川内 進. 量子化学計算と機械学習による有機高分子の屈折率予測, 高分子学会, 高分子学会予稿集, Vol. 69, No. 2, p. 2G12, Sept. 2020.
• 中山 亮, 宮崎 優, 安尾 信明, 渡邊 佑紀, 清水 亮太, 西尾 和記, 安藤 康伸, 関嶋 政和, 一杉 太郎. ベイズ統計に基づいた単純な電気化学素子のインピーダンススペクトル解析, 第67回応用物理学会春季学術講演会, Mar. 2020.
• 宮崎 優, 安尾 信明, 渡邊 佑紀, 中山 亮, 清水 亮太, 西尾 和記, 安藤 康伸, 関嶋 政和, 一杉 太郎. ベイズ推定を用いた客観的な電気化学インピーダンス解析, 電気化学会第86回大会, Mar. 2019.
• 宮崎 優, 安尾 信明, 渡邊 佑紀, 中山 亮, 清水 亮太, 西尾 和記, 安藤 康伸, 関嶋 政和, 一杉 太郎. ベイズ統計を用いた客観的な電気化学インピーダンススペクトル解析, 第66回応用物理学会春季学術講演会, Mar. 2019.

特許など

• 関嶋政和, LIGEN, 安尾信明. 化合物生成装置、化合物生成方法、学習装置、学習方法及びプログラム. 特許. 登録. 国立大学法人東京工業大学. 2020/03/31. 特願2020-063193. 2021/04/30. 特開2021-068410. 特許第7483244号. 2024/05/07 2024.
• 関嶋政和, 依田洸, 安尾信明. 立体構造判定装置、立体構造判定方法、立体構造の判別器学習装置、立体構造の判別器学習方法及びプログラム. 特許. 登録. 国立大学法人東京工業大学. 2019/01/31. 特願2019-015086. 2020/08/13. 特開2020-123189. 特許第7168979号. 2022/11/01 2022.

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