The AutoDock suite provides a comprehensive toolset for computational ligand docking and drug design and development. The suite builds on 30 years of methods development, including empirical free energy force fields, docking engines, methods for site prediction, and interactive tools for visualization and analysis. Specialized tools are available for challenging systems, including covalent inhibitors, peptides, compounds with macrocycles, systems where ordered hydration plays a key role, and systems with substantial receptor flexibility. All methods in the AutoDock suite are freely available for use and reuse, which has engendered the continued growth of a diverse community of primary users and third‐party developers.

中文翻译：

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30 岁的 AutoDock 套件。

AutoDock 套件为计算配体对接和药物设计与开发提供了全面的工具集。该套件建立在 30 年的方法开发基础上，包括经验自由能力场、对接引擎、场地预测方法以及用于可视化和分析的交互式工具。专门的工具可用于具有挑战性的系统，包括共价抑制剂、肽、具有大环的化合物、有序水合起关键作用的系统以及具有大量受体灵活性的系统。AutoDock 套件中的所有方法都可以免费使用和重用，这导致了主要用户和第三方开发人员的多元化社区的持续增长。