Faculty of Science and Engineering, Kindai University.
Chem Pharm Bull (Tokyo). 2024;72(9):787-793. doi: 10.1248/cpb.c24-00448.
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.
近年来，计算方法在药物发现研究中的应用有了显著的增长。计算化学技术，如量子化学计算和分子动力学模拟，继续得到广泛应用。在这篇综述中，我们重点介绍了与药物发现相关的研究，这些研究采用了片段分子轨道方法。此外，我们还重点介绍了抑制剂发现、蛋白质-蛋白质相互作用分析，包括抗原-抗体相互作用分析，以及与分子动力学模拟的整合。
