Daisuke Takaya. Computer-Aided Drug Design Using the Fragment Molecular Orbital Method: Current Status and Future Applications for SBDD. Chemical and Pharmaceutical Bulletin. 2024. 72. 9. 781-786
Kikuko Kamisaka, Shunpei Nagase, Chiduru Watanabe, Daisuke Takaya, Hitomi Yuki, Teruki Honma. Statistical analysis of interactions among amino acid residues in apo structures using fragment molecular orbital method. Chem-Bio Informatics Journal. 2024. 24. 25-47
Yuya Seki, Chiduru Watanabe, Norihiko Tani, Kikuko Kamisaka, Tatsuya Ohyama, Daisuke Takaya, Teruki Honma. Structural Stability and Binding Ability of SARS-CoV-2 Main Protease with GC376: A Stereoisomeric Covalent Ligand Analysis by FMO calculation. Chem-Bio Informatics Journal. 2024. 24. 13-24
Chiduru Watanabe, Shigenori Tanaka, Yoshio Okiyama, Hitomi Yuki, Tatsuya Ohyama, Kikuko Kamisaka, Daisuke Takaya, Kaori Fukuzawa, Teruki Honma. Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir Compared with Its Initial Screening Hit. The Journal of Physical Chemistry Letters. 2023. 3609-3620
Nobuo Cho, Ko Kikuzato, Yushi Futamura, Takeshi Shimizu, Hiroki Hayase, Kikuko Kamisaka, Daisuke Takaya, Hitomi Yuki, Teruki Honma, Mamoru Niikura, et al. New antimalarials identified by a cell-based phenotypic approach: Structure-activity relationships of 2,3,4,9-tetrahydro-1H-β-carboline derivatives possessing a 2-((coumarin-5-yl)oxy)alkanoyl moiety. Bioorganic & medicinal chemistry. 2022. 66. 116830-116830
Constructing QSAR models for c-Met inhibitors
(CBI 2022 年大会 2022)
Recent Progress in the Development of FMODB: A Database of QM-based Interaction Data of Biomolecules for Drug Discovery and Protein Functional Analysis
(Biologics By Design Asia 2022 2022)
脱ユビキチン化酵素USP15を特異的に阻害する低分子化合物の開発
(第44回日本分子生物学会年会)
VISCANA による SARS-CoV-2 main protease とリガンドの網羅的相互作用解析
(第49回構造活性相関シンポジウム プログラム 2021)