Global Research Informatics/Cheminformatics and Drug Design, Evotec (France) SAS, Toulouse, France.
Methods Mol Biol. 2020;2114:231-255. doi: 10.1007/978-1-0716-0282-9_15.
Quantum mechanics (QM) methods provide a fine description of receptor-ligand interactions and of chemical reactions. Their use in drug design and drug discovery is increasing, especially for complex systems including metal ions in the binding sites, for the design of highly selective inhibitors, for the optimization of bi-specific compounds, to understand enzymatic reactions, and for the study of covalent ligands and prodrugs. They are also used for generating molecular descriptors for predictive QSAR/QSPR models and for the parameterization of force fields. Thanks to the continuous increase of computational power offered by GPUs and to the development of sophisticated algorithms, QM methods are becoming part of the standard tools used in computer-aided drug design (CADD). We present the most used QM methods and software packages, and we discuss recent representative applications in drug design and drug discovery.
量子力学（QM）方法提供了受体-配体相互作用和化学反应的精细描述。它们在药物设计和药物发现中的应用正在增加，特别是对于包括结合部位中的金属离子在内的复杂系统，用于设计高度选择性的抑制剂，优化双特异性化合物，了解酶反应，以及研究共价配体和前药。它们还用于生成用于预测性 QSAR/QSPR 模型的分子描述符和用于力场参数化。由于 GPU 提供的计算能力的持续增加和复杂算法的发展，QM 方法正在成为计算机辅助药物设计（CADD）中使用的标准工具的一部分。我们介绍了最常用的 QM 方法和软件包，并讨论了药物设计和药物发现中的最新代表性应用。
