Starting with a crystal structure of a macromolecule, computational structural modeling can help to understand the associated biological processes, structure and function, as well as to reduce the number of further experiments required to characterize a given molecular entity. In the past decade, two classes of powerful automated tools for investigating the binding properties of proteins have been developed: the protein-protein docking program ClusPro and the FTMap and FTSite programs for protein hotspot identification. These methods have been widely used by the research community by means of publicly available online servers, and models built using these automated tools have been reported in a large number of publications. Importantly, additional experimental information can be leveraged to further improve the predictive power of these approaches. Here, an overview of the methods and their biological applications is provided together with a brief interpretation of the results.

中文翻译：

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使用 ClusPro 和 FTMap 的计算对接和热点分析阐明蛋白质功能。

从大分子的晶体结构开始，计算结构建模可以帮助理解相关的生物过程、结构和功能，以及减少表征给定分子实体所需的进一步实验的数量。在过去的十年中，已经开发出两类强大的自动化工具来研究蛋白质的结合特性：蛋白质-蛋白质对接程序 ClusPro 以及用于蛋白质热点识别的 FTMap 和 FTSite 程序。这些方法已通过公开可用的在线服务器被研究界广泛使用，并且使用这些自动化工具构建的模型已在大量出版物中得到报道。重要的是，可以利用额外的实验信息来进一步提高这些方法的预测能力。