The AutoDock suite at 30 |
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| Authors: | David S. Goodsell Michel F. Sanner Arthur J. Olson Stefano Forli |
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| Affiliation: | 1. Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla California, USA ; 2. Research Collaboratory for Structural Bioinformatics Protein Data Bank, Rutgers, The State University of New Jersey, Piscataway New Jersey, USA |
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| Abstract: | 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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| Keywords: | active site prediction AutoDock computational docking computer‐aided drug design force field peptide‐docking |
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