Article ID: 2024-0015
Abstract: Fragment Molecular Orbital (FMO) is a unique method that allows quantum mechanical (QM) calculations of entire proteins. The data obtained by the FMO method are also currently the only QM calculation data for protein systems. The development of various machine learning models using the QM calculation data of proteins, which are difficult to generate with general-purpose software, is expected to have a significant impact on AI drug discovery, which has been remarkably active in recent years. This paper outlines the status of the development of machine learning models using FMO data, which is ongoing in the author's group.
