分子对接方法在药物发现之外领域的应用

摘要

分子对接是一个预测蛋白质与配体的结合模式和结合自由能的强有力的计算工具.该方法起源并主要应用于药物设计与研发领域,而其设计思想却可以服务于很多其他领域的研究.详细叙述了分子对接的基本原理和方法,并进一步介绍了应用广泛的基于分子对接的虚拟筛选技术.然后,结合已发表的文献,具体介绍了分子对接方法在蛋白质工程、生物修复、生物传感器及纳米科学等领域的应用.这将有助于分子对接方法及相关技术更好地服务于非药物发现领域的研究工作.%Molecular docking is a powerful tool for predicting both the binding mode and the binding free energy of a protein-ligand complex. The method was originally developed for the drug discovery, and it can also be used for studies in other fields. Here, current molecular docking methods were carefully reviewed, and a widely-used docking-based virtual screening technology was introduced. Then, applications of molecular docking to the fields of protein engineering, bioremediation, biosensor, nanoscience were presented. This review can promote the applications of molecular docking in studies other than the drug discovery.