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Affiliation |
Faculty of Engineering, Division of Materials Science and Chemical Engineering |
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Job Title |
Associate Professor |
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Date of Birth |
1981 |
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Research Fields, Keywords |
ケモインフォマティクス, 有機化学, Machine learning, physical organic chemistry, computational chemistry, QSSR |
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Mail Address |
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Web Site |
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YNU Research Center |
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Related SDGs |
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GOTOH Hiroaki
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The Best Research Achievement in Research Career 【 display / non-display 】
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【Published Thesis】 Antioxidants 2024.03
【Published Thesis】 New Insights into the Mechanism and an Expanded Scope of the Fe(III)-Mediated Vinblastine Coupling Reaction 2012.08
【Published Thesis】 Diphenylprolinol Silyl Ethers as Efficient Organocatalysts for the Asymmetric Michael Reaction of Aldehydes and Nitroalkenes 2005.07
The Best Research Achievement in the last 5 years 【 display / non-display 】
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【Published Thesis】 Substrate Scope in Organic Reactions: Comparison of Fingerprint-Based and Reactivity-Based Similarity Metrics(Journal of Chemical Information and Modeling) 2026.03
【Published Thesis】 Antioxidants 2024.03
【Published Thesis】 Using Three-Dimensional Information to Predict and Interpret the Facial Selectivities of Nucleophilic Additions to Cyclic Ketones(JOURNAL OF CHEMICAL INFORMATION AND MODELING ) 2024.04
【Published Thesis】 Compound Classification and Consideration of Correlation with Chemical Descriptors from Articles on Antioxidant Capacity Using Natural Language Processing(JOURNAL OF CHEMICAL INFORMATION AND MODELING) 2023.12
【Published Thesis】 Hydrophilic oxygen radical absorbance capacity values of low-molecular-weight phenolic compounds containing carbon, hydrogen, and oxygen(RSC ADVANCES) 2022.01
YNU Research Center 【 display / non-display 】
Campus Career 【 display / non-display 】
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2013.4
Duty Yokohama National UniversityFaculty of Engineering Division of Materials Science and Chemical Engineering Associate Professor
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2012.4-2013.3
Duty Yokohama National UniversityFaculty of Engineering Division of Materials Science and Chemical Engineering Assistant Professor
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2018.4
Concurrently Yokohama National UniversityGraduate school of Engineering Science Department of Chemistry, Chemical Engineering and Life Science Associate Professor
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2013.4
Concurrently Yokohama National UniversityCollege of Engineering Science Department of Chemistry, Chemical Engineering and Life Science Associate Professor
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2013.4
Concurrently Yokohama National UniversityGraduate School of Engineering Department of Materials Science and Engineering Associate Professor
Academic Society Affiliations 【 display / non-display 】
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2006
日本化学会
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2006
有機合成化学協会
Research Areas 【 display / non-display 】
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Life Science / Bioorganic chemistry
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Nanotechnology/Materials / Structural/physical organic chemistry
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Nanotechnology/Materials / Synthetic organic chemistry
Books 【 display / non-display 】
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Sustainable Catalysis: Challenges and Practices for the Pharmaceutical and Fine Chemical Industries
Editors-in-chief Peter J. Dunn, K. K. (Mimi) Hii. Michael J. Krische. Michael T. Williams (H. Gotoh, Y. Hayashi.)（ Role： Joint author , Diarylprolinol Silyl Ethers: Development and Application as Organocatalysts）
John Wiley & Sons, Inc.
Language：Japanese Book type：Scholarly book
Thesis for a degree 【 display / non-display 】
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プロリン及びシステイン由来の有機触媒を用いた不斉反応の開発
五東 弘昭
2009.3
Doctoral Thesis Single Work
東京理科大学 工学研究科
プロリンおよびシステインから単段階で合成可能な有用な有機触媒を開発し、それを用いることにより、これまでの不斉触媒反応の改良を行った。さらに、これまで不斉触媒的に行えなかった反応を開発した有機触媒を用いることにより進行させ、有用な光学活性化合物を合成した。 -
システイン誘導体有機触媒を用いた分子内不斉マイケル反応
五東 弘昭
2006.3
Master Thesis Single Work
東京理科大学 工学研究科
システインから簡単に合成できる新規有機触媒が分子内不斉マイケル反応に優れていることを示し、光学活性な５および５，６員環を高ジアステレオかつ高エナンチオ選択的に合成した。
Papers 【 display / non-display 】
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Substrate Scope in Organic Reactions: Comparison of Fingerprint-Based and Reactivity-Based Similarity Metrics
K.Ichizawa, T. Nishii, H. Gotoh
Journal of Chemical Information and Modeling 66 ( 7 ) 3878 - 3891 2026.3 [Reviewed]
Language：English Publishing type：Research paper (scientific journal) Joint Work
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DPPH Measurement for Phenols and Prediction of Antioxidant Activity of Phenolic Compounds in Food
Riku Kato, Chihiro Tada, Moeka Yamauchi, Yuto Matsumoto, Hiroaki Gotoh
Current Issues in Molecular Biology 48 ( 1 ) 12 2025.12 [Reviewed]
Authorship：Last author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Joint Work
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Nishii Takafumi, Ichizawa Kaname, Nagano Haruka, Mukai Hiroya, Sakaguchi Daimon, Gotoh Hiroaki
ACS Omega 10 ( 42 ) 49805 - 49815 2025.10 [Reviewed]
Authorship：Last author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：American Chemical Society Joint Work
A positive and unlabeled machine learning (PU learning) model was trained to predict substrate reactivity in the oxidative homocoupling of phenols under different conditions. We demonstrated its effectiveness by conducting validation using two descriptor sets: 28-dimensional descriptors considered to influence reactivity and extended-connectivity fingerprints. We performed parameter tuning of the model using our experimental data and determined that the optimized parameters provided excellent prediction accuracy for the existing experimental data, regardless of the reaction conditions. Furthermore, the prediction results obtained using 30 types of unlabeled data matched the experimental results for approximately 83.3–86.7% of substrates, and the prediction accuracy of the PU learning model was shown to be superior to that of a model trained with both positive and negative reactivity data. Because negative data are not required to train a PU learning model, it can be applied to reactions reported in many previous studies, informing the cost-effective synthesis of molecules based on model-predicted results.
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Analysis of Asymmetric Reduction of Ketones Using Three-Dimensional Electronic States
Daimon Sakaguchi, Masaki Shimono, Hiroaki Gotoh
The Journal of Physical Chemistry A 129 ( 39 ) 8945 - 8958 2025.9 [Reviewed]
Authorship：Last author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Joint Work
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Kinetic and thermodynamic evaluation of antioxidant reactions: factors influencing the radical scavenging properties of phenolic compounds in foods
Moeka Yamauchi; Yukino Kitamura; Chihiro Tada; Riku Kato; Hiroaki Gotoh
Journal of the Science of Food and Agriculture 105 8186 - 8195 2025.7 [Reviewed]
Authorship：Last author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Joint Work
Review Papers 【 display / non-display 】
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Meta Selective C-H Bond Functionalization
Hiroaki Gotoh
Jou 71 ( 4 ) 355 - 356 2013.4
Language：Japanese Publishing type：Article, review, commentary, editorial, etc. (bulletin of university, research institution) Single Work
Awards 【 display / non-display 】
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優秀講演賞
2024.12 第47回ケモインフォマティクス討論会 実行委員会 電子状態を評価する分子場解析法を用いたケトンの不斉還元反応のエナンチオ選択性の予測と解釈
Individual or group name of awards：⚪坂口 大門, 下野 真輝, 五東 弘昭
Grant-in-Aid for Scientific Research 【 display / non-display 】
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抗酸化性を示す食品成分の解明と網羅的予測
Grant number：24K08785 2024.4 - 2027.3
Grant-in-Aid for Scientific Research(C)
Investigator(s)：五東弘昭
Authorship：Principal investigator Grant type：Competitive
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重粒子線スキャニング照射のための3次元ゲル線量計の開発とその臨床応用
Grant number：21K07696 2021.4 - 2024.3
Grant-in-Aid for Scientific Research(C)
Investigator(s)：五東弘昭
Authorship：Principal investigator Grant type：Competitive
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有機分子触媒を用いた環境に優しいラジカル的カップリング反応の開発
Grant number：26810055 2014.4 - 2016.3
科学研究費補助金 Grant-in-Aid for Young Scientists(B)
Investigator(s)：五東弘昭
Grant type：Competitive
Presentations 【 display / non-display 】
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Fusion of transition state analysis and data-driven approach for stereoselectivity prediction in asymmetric ketone reduction
○Daimon Sakaguchi, Masaki Shimono, Hiroaki Gotoh
Gaussian Workshop 2026.2
Event date： 2026.2
Language：English Presentation type：Poster presentation
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Fusion of transition state analysis and data-driven approach for stereoselectivity prediction in asymmetric ketone reduction
○Daimon Sakaguchi, Masaki Shimono, Hiroaki Gotoh
Pacifichem 2025
Event date： 2025.12
Language：English Presentation type：Poster presentation
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Fingerprint embeddings from molecular structures and descriptions by natural language processing and their evaluation of interpretability and extrapolability
○Matsumoto Yuto, Koide Yuya, Gotoh Hiroaki
Pacifichem 2025
Event date： 2025.12
Language：English Presentation type：Poster presentation
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Analysis of Asymmetric Reduction of Ketones Using Three-Dimensional Electronic States
○Daimon Sakaguchi, Masaki Shimono, Hiroaki Gotoh
第9回ケモインフォマティクス秋の学校
Event date： 2025.11
Language：English Presentation type：Poster presentation
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Fingerprint-Informed Doc2Vec for Activity Prediction and Interpretation
○Matsumoto Yuto, Koide Yuya, Gotoh Hiroaki
第9回ケモインフォマティクス秋の学校
Event date： 2025.11
Language：English Presentation type：Poster presentation
Preferred joint research theme 【 display / non-display 】
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化学を「言語」として捉え、テキスト・構造データを統合することで、分子設計と研究開発の高度化を実現
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分子構造・組成・プロセス条件と材料特性の関係を解析し、目的性能を満たす材料設計をデータ駆動的に最適化
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不斉触媒反応における選択性発現原理の解明と、データ駆動型分子設計による高性能触媒の創出
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抗酸化能を熱力学・速度論の両面から定量的に評価する計測手法と、量子化学計算・機械学習による予測モデルの構築
Charge of on-campus class subject 【 display / non-display 】
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2026 Basic Laboratory for Chemistry, Chemical Engineering and Life Science 1
College of Engineering Science
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2026 Chemistry, Chemical Engineering and Life Science: Exercise A
College of Engineering Science
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2026 Basic and Practice of Artificial Intelligence
College of Engineering Science
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2026 Basis and Practice of Data Science
College of Engineering Science
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2026 化学データサイエンス
College of Engineering Science
Committee Memberships 【 display / non-display 】
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日本化学会関東支部
2018.3 - 2019.2 幹事
Committee type：Other
Social Contribution(Extension lecture) 【 display / non-display 】
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第38回「化学クラブ研究発表会」コメンテーター・審査員
Role(s)： Commentator
日本化学会関東支部 2021.3
Audience： Junior high school students, High school students
Type：Volunteer
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重粒子線がん治療装置の高度化に向けて産官学連携で共同研究を加速
Role(s)： Official expert
横浜国立大学研究・学術情報部 産学・地域連携課 YNUプレスリリース 2020.6
Audience： University students, Graduate students, Researchers, General public, Company, Government agency, Media
Type：Newspaper, magazine
横浜国立大学(国立大学法人）、神奈川県立病院機構(地方独立行政法人)、東芝エネルギーシステムズ(株)の3者で2017年度に共同研究講座を設立し研究を進め開発。2020年4月1日より契約更新しさらなる研究を開始した。研究期間は3年を予定。
掲載：2020年6月11日
【契約掲載されているWEBサイトの例】
https://www.excite.co.jp/news/article/Prtimes_2020-06-12-32322-90/
https://www.jaif.or.jp/journal/japan/3444.html