SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina.

Détails

ID Serval
serval:BIB_A9197F393990
Type
Article: article d'un périodique ou d'un magazine.
Collection
Publications
Institution
Titre
SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina.
Périodique
Nucleic acids research
Auteur⸱e⸱s
Bugnon M., Röhrig U.F., Goullieux M., Perez MAS, Daina A., Michielin O., Zoete V.
ISSN
1362-4962 (Electronic)
ISSN-L
0305-1048
Statut éditorial
Publié
Date de publication
05/07/2024
Peer-reviewed
Oui
Volume
52
Numéro
W1
Pages
W324-W332
Langue
anglais
Notes
Publication types: Journal Article
Publication Status: ppublish
Résumé
Drug discovery aims to identify potential therapeutic compounds capable of modulating the activity of specific biological targets. Molecular docking can efficiently support this process by predicting binding interactions between small molecules and macromolecular targets and potentially accelerating screening campaigns. SwissDock is a computational tool released in 2011 as part of the SwissDrugDesign project, providing a free web-based service for small-molecule docking after automatized preparation of ligands and targets. Here, we present the latest version of SwissDock, in which EADock DSS has been replaced by two state-of-the-art docking programs, i.e. Attracting Cavities and AutoDock Vina. AutoDock Vina provides faster docking predictions, while Attracting Cavities offers more accurate results. Ligands can be imported in various ways, including as files, SMILES notation or molecular sketches. Targets can be imported as PDB files or identified by their PDB ID. In addition, advanced search options are available both for ligands and targets, giving users automatized access to widely-used databases. The web interface has been completely redesigned for interactive submission and analysis of docking results. Moreover, we developed a user-friendly command-line access which, in addition to all options of the web site, also enables covalent ligand docking with Attracting Cavities. The new version of SwissDock is freely available at https://www.swissdock.ch/.
Mots-clé
Molecular Docking Simulation, Ligands, Software, Drug Discovery/methods, User-Computer Interface, Internet, Proteins/chemistry, Proteins/metabolism, Small Molecule Libraries/chemistry, Small Molecule Libraries/pharmacology, Protein Binding, Binding Sites
Pubmed
Web of science
Open Access
Oui
Création de la notice
03/05/2024 15:27
Dernière modification de la notice
17/07/2024 15:22
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