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Journal of Chemical Information and Modeling
|
November 5, 2022
Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search
Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, et al.
Nature Communications
|
March 12, 2025
A data-driven generative strategy to avoid reward hacking in multi-objective molecular design
Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, et al.
Journal of Chemical Information and Modeling
|
September 5, 2024
FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses
Hirotomo Moriwaki, Yusuke Kawashima, Chiduru Watanabe, et al.
Journal of Chemical Information and Modeling
|
January 29, 2013
Prediction of ligand-induced structural polymorphism of receptor interaction sites using machine learning
Daisuke Takaya, Tomohiro Sato, Hitomi Yuki, et al.
Journal of Molecular Graphics & Modelling
|
August 9, 2007
Predicting human liver microsomal stability with machine learning techniques
Yojiro Sakiyama, Hitomi Yuki, Takashi Moriya, et al.
Journal of Cheminformatics
|
December 14, 2023
AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data
Yugo Shimizu, Masateru Ohta, Shoichi Ishida, et al.
Drug Discovery Today
|
January 31, 2021
A public-private partnership to enrich the development of in silico predictive models for pharmacokinetic and cardiotoxic properties
Hiroshi Komura, Reiko Watanabe, Hitoshi Kawashima, et al.
JACS Au
|
February 27, 2026
Data-Driven Design of PROTAC Linkers to Improve PROTAC Cell Membrane Permeability
Yuki Murakami, Shoichi Ishida, Nobuo Cho, et al.
Computational and Structural Biotechnology Journal
|
November 20, 2018
Towards good correlation between fragment molecular orbital interaction energies and experimental IC<sub>50</sub> for ligand binding: A case study of p38 MAP kinase
Yinglei Sheng, Hirofumi Watanabe, Keiya Maruyama, et al.
Journal of Molecular Graphics & Modelling
|
April 30, 2020
Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method
Daisuke Takaya, Hideaki Niwa, Junko Mikuni, et al.
Page
of 11
Search research articles
Search
Showing results (21-30 of 105) with videos related to
Sort By:
Page
of 11
Journal of Chemical Information and Modeling
|
November 5, 2022
Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search
Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, et al.
Nature Communications
|
March 12, 2025
A data-driven generative strategy to avoid reward hacking in multi-objective molecular design
Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, et al.
Journal of Chemical Information and Modeling
|
September 5, 2024
FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses
Hirotomo Moriwaki, Yusuke Kawashima, Chiduru Watanabe, et al.
Journal of Chemical Information and Modeling
|
January 29, 2013
Prediction of ligand-induced structural polymorphism of receptor interaction sites using machine learning
Daisuke Takaya, Tomohiro Sato, Hitomi Yuki, et al.
Journal of Molecular Graphics & Modelling
|
August 9, 2007
Predicting human liver microsomal stability with machine learning techniques
Yojiro Sakiyama, Hitomi Yuki, Takashi Moriya, et al.
Journal of Cheminformatics
|
December 14, 2023
AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data
Yugo Shimizu, Masateru Ohta, Shoichi Ishida, et al.
Drug Discovery Today
|
January 31, 2021
A public-private partnership to enrich the development of in silico predictive models for pharmacokinetic and cardiotoxic properties
Hiroshi Komura, Reiko Watanabe, Hitoshi Kawashima, et al.
JACS Au
|
February 27, 2026
Data-Driven Design of PROTAC Linkers to Improve PROTAC Cell Membrane Permeability
Yuki Murakami, Shoichi Ishida, Nobuo Cho, et al.
Computational and Structural Biotechnology Journal
|
November 20, 2018
Towards good correlation between fragment molecular orbital interaction energies and experimental IC<sub>50</sub> for ligand binding: A case study of p38 MAP kinase
Yinglei Sheng, Hirofumi Watanabe, Keiya Maruyama, et al.
Journal of Molecular Graphics & Modelling
|
April 30, 2020
Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method
Daisuke Takaya, Hideaki Niwa, Junko Mikuni, et al.
Page
of 11