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Cited by 572

The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.

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

Open access
Bugnon, Marine, Röhrig, Ute F, Goullieux, Mathilde, Perez, Marta A S, Daina, Antoine, Michielin, Olivier, Zoete, Vincent·2024·Nucleic Acids Research
DOI 10.1093/nar/gkae300
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Abstract

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 Here, we present the latest version of SwissDock, in which EADock DSS has been replaced by two state-of-the-art docking programs, i.e. Attracting Cavities and AutoDock Vina.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/.

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Citations

Cites

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Metadata

Authors
Bugnon, M., Röhrig, U. F., Goullieux, M., Perez, M. A. S., Daina, A., Michielin, O., & Zoete, V.
Venue
Nucleic Acids Research
Publisher
Oxford University Press (OUP)
Published
2024-04-30
Volume
52
Issue
W1
Pages
W324-W332
ISSN
  • 0305-1048 (ISSN-L)
  • 1362-4962
DOI
10.1093/nar/gkae300
OpenAlex
W4396519787
Cited by
572
References
7
FWCI
112.13
Type
journal article
Language
en
Open access
gold
Licence
creativecommons.org/licenses/by/4.0/ (vor)
Funders
SIB

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