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The AutoDock suite at 30.

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.

SUBMITTER: Goodsell DS

PROVIDER: S-EPMC7737764 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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The AutoDock suite at 30.

Goodsell David S DS Sanner Michel F MF Olson Arthur J AJ Forli Stefano S

Protein science : a publication of the Protein Society 20200912 1

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 sys ...[more]

PMID: 32808340

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