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2020 – today
- 2023
[j8]Yugo Shimizu, Masateru Ohta
, Shoichi Ishida, Kei Terayama, Masanori Osawa, Teruki Honma, Kazuyoshi Ikeda:
AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data. J. Cheminformatics 15(1): 120 (2023)- [j7]Naoki Ogawa, Masateru Ohta, Mitsunori Ikeguchi:
Conformational Selectivity of ITK Inhibitors: Insights from Molecular Dynamics Simulations. J. Chem. Inf. Model. 63(24): 7860-7872 (2023) - 2022
- [j6]Kosuke Kawama, Yusaku Fukushima, Mitsunori Ikeguchi, Masateru Ohta, Takashi Yoshidome:
gr Predictor: A Deep Learning Model for Predicting the Hydration Structures around Proteins. J. Chem. Inf. Model. 62(18): 4460-4473 (2022) - [j5]Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama:
Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search. J. Chem. Inf. Model. 62(22): 5351-5360 (2022) - 2021
- [j4]Kei Takedomi, Masateru Ohta, Toru Ekimoto, Mitsunori Ikeguchi:
Effect of Water Molecules on the Activating S810L Mutation of the Mineralocorticoid Receptor. J. Chem. Inf. Model. 61(7): 3583-3592 (2021) - 2020
- [j3]Takashi Yoshidome, Mitsunori Ikeguchi, Masateru Ohta:
Comprehensive 3D-RISM analysis of the hydration of small molecule binding sites in ligand-free protein structures. J. Comput. Chem. 41(28): 2406-2419 (2020) - [j2]Ryosuke Kojima, Shoichi Ishida, Masateru Ohta, Hiroaki Iwata, Teruki Honma, Yasushi Okuno:
kGCN: a graph-based deep learning framework for chemical structures. J. Cheminformatics 12(1): 32 (2020) - [j1]Koichiro Kato, Tomohide Masuda, Chiduru Watanabe, Naoki Miyagawa, Hideo Mizouchi, Shumpei Nagase, Kikuko Kamisaka, Kanji Oshima, Satoshi Ono, Hiroshi Ueda, Atsushi Tokuhisa, Ryo Kanada, Masateru Ohta, Mitsunori Ikeguchi, Yasushi Okuno, Kaori Fukuzawa, Teruki Honma:
High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning. J. Chem. Inf. Model. 60(7): 3361-3368 (2020)
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