Institute for Computational Science and Technology, Ho Chi Minh City, Vietnam.
J Comput Aided Mol Des. 2013 Aug;27(8):689-95. doi: 10.1007/s10822-013-9675-1. Epub 2013 Aug 24.
Drug binding and unbinding are transient processes which are hardly observed by experiment and difficult to analyze by computational techniques. In this paper, we employed a cost-effective method called "pathway docking" in which molecular docking was used to screen ligand-receptor binding free energy surface to reveal possible paths of ligand approaching protein binding pocket. A case study was applied on oseltamivir, the key drug against influenza a virus. The equilibrium pathways identified by this method are found to be similar to those identified in prior studies using highly expensive computational approaches.
药物结合和解离是瞬态过程，很难通过实验观察，也很难通过计算技术进行分析。在本文中，我们采用了一种经济有效的方法，称为“途径对接”，其中分子对接用于筛选配体-受体结合自由能表面，以揭示配体接近蛋白质结合口袋的可能途径。我们对奥司他韦（治疗甲型流感病毒的关键药物）进行了案例研究。通过这种方法确定的平衡途径与使用昂贵的计算方法在先前研究中确定的途径相似。
