The 146th Annual Meeting of the Pharmaceutical Society of Japan (Osaka)

Organizer: Kaori Fukuzawa (Grad. Sch. Pharm. Sci., Univ. Osaka), Teruki Honma (RIKEN), Koichiro Kato (Kyushu Univ.)

Protein three-dimensional structures are registered in the Protein Data Bank and used by researchers worldwide. However, in recent years, structure prediction, exemplified by AlphaFold, has also become widespread. Once a structure is obtained, precise analysis using computational chemistry becomes possible, leading to increase in the structural information currently accessible to researchers. Meanwhile, the Fragment Molecular Orbital (FMO) method, a theoretical approach originating in Japan, not only enables quantum chemical calculations for entire proteins but also provides detailed interaction information for protein-ligand and protein-protein interactions. This makes it well-suited for understanding structures and rational drug discovery. To date, we have performed all-electron calculations on tens of thousands of protein structures using supercomputers and have made the FMO database (FMODB) publicly available since 2019.
This symposium will provide an overview of FMODB and its data structure, present the latest topics on AI utilization, applications in structural biology research, and collaboration with PDBj, and serve as a forum for discussing future developments.