Implementation of pi-pi interactions in molecular dynamics simulation. - Hitomi Yuki; Yoshikazu Tanaka; Masayuki Hata; Hidenori Ishikawa; Saburo Neya; Tyuji Hoshino (J. Comput. Chem., 2007)

Prediction of Human Liver Microsomal Stability with Machine Learning. - Yojiro Sakiyama; Hitomi Yuki; Teruki Honma (IC-AI, 2008)

Mechanism of the decrease in catalytic activity of human cytochrome P450 2C9 polymorphic variants investigated by computational analysis. - Eri Sano; Weihua Li; Hitomi Yuki; Xinli Liu; Tomomi Furihata; Kaoru Kobayashi; Kan Chiba; Saburo Neya; Tyuji Hoshino (J. Comput. Chem., 2010)

Application of Support Vector Machine to Three-Dimensional Shape-Based Virtual Screening Using Comprehensive Three-Dimensional Molecular Shape Overlay with Known Inhibitors. - Tomohiro Sato; Hitomi Yuki; Daisuke Takaya; Shunta Sasaki; Akiko Tanaka; Teruki Honma (J. Chem. Inf. Model., 2012)

Prediction of Ligand-Induced Structural Polymorphism of Receptor Interaction Sites Using Machine Learning. - Daisuke Takaya; Tomohiro Sato; Hitomi Yuki; Shunta Sasaki; Akiko Tanaka; Shigeyuki Yokoyama; Teruki Honma (J. Chem. Inf. Model., 2013)

Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach. - Chiduru Watanabe; Hirofumi Watanabe; Kaori Fukuzawa; Lorien J. Parker; Yoshio Okiyama; Hitomi Yuki; Shigeyuki Yokoyama; Hirofumi Nakano; Shigenori Tanaka; Teruki Honma (J. Chem. Inf. Model., 2017)

FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method. - Daisuke Takaya; Chiduru Watanabe; Shunpei Nagase; Kikuko Kamisaka; Yoshio Okiyama; Hirotomo Moriwaki; Hitomi Yuki; Tomohiro Sato; Noriyuki Kurita; Yoichiro Yagi; Tatsuya Takagi; Norihito Kawashita; et al. (J. Chem. Inf. Model., 2021)