期刊
PROTEIN SCIENCE
卷 30, 期 1, 页码 31-43出版社
WILEY
DOI: 10.1002/pro.3934
关键词
active site prediction; AutoDock; computational docking; computer-aided drug design; force field; peptide-docking
资金
- National Institutes of Health [GM069832, GM096888]
The AutoDock suite offers a comprehensive toolset for computational ligand docking and drug design, with specialized tools available for challenging systems. All methods in the suite are freely available, leading to the rapid growth of user and developer communities.
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.
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