Molecular docking allows the evaluation of ligand‐target complementarity. This is the crucial first step in small‐molecule drug discovery. Over the last decade, increasing computer power and more efficient molecular dynamics (MD) software have prompted the use of MD for molecular docking. The resulting dynamic docking offers major improvements by (1) taking full account of the structural flexibility of the drug‐target system and (2) allowing the computation of the free energy and kinetics associated with drug binding. Here, we examine the recent advances in dynamic docking, while also considering the challenges and limitations that this powerful approach must overcome to impact fast‐paced drug discovery. WIREs Comput Mol Sci 2017, 7:e1320. doi: 10.1002/wcms.1320

中文翻译：

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动态对接用于药物发现的最新进展

分子对接可以评估配体-靶标的互补性。这是小分子药物发现中至关重要的第一步。在过去的十年中，计算机功能的增强和更有效的分子动力学（MD）软件促使MD用于分子对接。将所得的动态对接：（1）提供的主要改进在充分考虑的药物目标系统和允许与药物结合相关联的自由能和动力学的计算的结构的灵活性（2）。在这里，我们研究了动态对接的最新进展，同时还考虑了这种强大的方法必须克服的挑战和局限性，以影响快节奏的药物发现。电线计算机科学2017，7：e1320。doi：10.1002 / wcms.1320