Molecular docking has become an essential part of a structural biologist's and medicinal chemist's toolkits. Given a chemical compound and the three-dimensional structure of a molecular target—for example, a protein—docking methods fit the compound into the target, predicting the compound's bound structure and binding energy. Docking can be used to discover novel ligands for a target by screening large virtual compound libraries. Docking can also provide a useful starting point for structure-based ligand optimization or for investigating a ligand's mechanism of action. Advances in computational methods, including both physics-based and machine learning approaches, as well as in complementary experimental techniques, are making docking an even more powerful tool. We review how docking works and how it can drive drug discovery and biological research. We also describe its current limitations and ongoing efforts to overcome them.

中文翻译：

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分子对接的艺术与科学

分子对接已成为结构生物学家和药物化学家工具包的重要组成部分。给定化合物和分子靶标（例如蛋白质）的三维结构，对接方法将化合物拟合到靶标中，预测化合物的结合结构和结合能。对接可用于通过筛选大型虚拟化合物库来发现靶标的新型配体。对接还可以为基于结构的配体优化或研究配体的作用机制提供有用的起点。计算方法的进步，包括基于物理和机器学习的方法，以及互补的实验技术，正在使对接成为更强大的工具。我们回顾了对接的工作原理以及它如何推动药物发现和生物研究。我们还描述了其当前的局限性以及克服这些局限性的持续努力。