Structure-based drug discovery has become a promising and efficient approach for identifying novel and potent drug candidates with less time and cost than conventional drug discovery approaches. It has been widely used in the pharmaceutical industry since it uses the 3D structure of biological protein targets and thereby allows us to understand the molecular basis of diseases. For the virtual identification of drug candidates based on structure, there are a few steps for protein and compound preparations to obtain accurate results. In this review, the software and webtools for the preparation and structure-based simulation are introduced. In addition, recent improvements in structure-based virtual screening, target library designing for virtual screening, docking, scoring, and post-processing of top hits are also introduced.

基于结构的药物发现已成为一种有希望和有效的方法，与传统的药物发现方法相比，它可以用更少的时间和成本来鉴定新颖和有效的候选药物。它使用了生物蛋白质靶标的3D结构，因此使我们能够了解疾病的分子基础，因此已广泛用于制药行业。为了根据结构对候选药物进行虚拟识别，需要一些步骤来制备蛋白质和化合物，以获得准确的结果。在这篇综述中，介绍了用于准备和基于结构的仿真的软件和网络工具。此外，还介绍了基于结构的虚拟筛选，用于虚拟筛选的目标库设计，对接，得分和热门歌曲的后处理的最新改进。