Interaction Analysis by Fragment Molecular Orbital Method for Drug Discovery Research

Abstract

The use of computational methods in drug discovery research has increased substantially in recent years. Computational chemistry techniques, such as quantum chemical calculations and molecular dynamics simulations, continue to be widely used. In this review, we focused on drug discovery-related studies that employ fragment molecular orbital methods. Furthermore, we focused on inhibitor discovery, protein–protein interaction analysis, including antigen–antibody interaction analysis, and integration with molecular dynamics simulations.