Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation. - Daisuke Katagiri; Hideyoshi Fuji; Saburo Neya; Tyuji Hoshino (J. Comput. Chem., 2008)

High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations. - Noriaki Okimoto; Noriyuki Futatsugi; Hideyoshi Fuji; Atsushi Suenaga; Gentaro Morimoto; Ryoko Yanai; Yousuke Ohno; Tetsu Narumi; Makoto Taiji (PLoS Comput. Biol., 2009)

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. - Wouter Heyndrickx; Lewis H. Mervin; Tobias Morawietz; Noé Sturm; Lukas Friedrich; Adam Zalewski; Anastasia Pentina; Lina Humbeck; Martijn Oldenhof; Ritsuya Niwayama; Peter Schmidtke; Nikolas Fechner; et al. (J. Chem. Inf. Model., 2024)