The AutoDock suite at 30.
AutoDock
active site prediction
computational docking
computer-aided drug design
force field
peptide-docking
Journal
Protein science : a publication of the Protein Society
ISSN: 1469-896X
Titre abrégé: Protein Sci
Pays: United States
ID NLM: 9211750
Informations de publication
Date de publication:
01 2021
01 2021
Historique:
received:
22
06
2020
revised:
06
08
2020
accepted:
11
08
2020
pubmed:
19
8
2020
medline:
5
5
2021
entrez:
19
8
2020
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 32808340
doi: 10.1002/pro.3934
pmc: PMC7737764
doi:
Substances chimiques
Peptides
0
Proteins
0
Types de publication
Journal Article
Research Support, N.I.H., Extramural
Langues
eng
Sous-ensembles de citation
IM
Pagination
31-43Subventions
Organisme : NIGMS NIH HHS
ID : R01 GM069832
Pays : United States
Organisme : NIGMS NIH HHS
ID : R01 GM096888
Pays : United States
Organisme : NIH HHS
ID : GM069832
Pays : United States
Organisme : NIH HHS
ID : GM096888
Pays : United States
Informations de copyright
© 2020 The Protein Society.
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