Attracting Cavities 3.0: faster and more versatile molecular docking for the SwissDock webserver.

Ute F Röhrig, Marine Mathieu-Bugnon, Vincent Zoete

Abstract read

In one paragraph

Article in Bioinformatics (Oxford, England), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1citing papers in PubMed

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1 · What the graph read from it

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1 citing paper in PubMed.

Demystifying Computational Biology: A Scalable Drug Discovery Framework for Medical Curricula.Cureus · 2026
Article

4 · The record

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5 · Who and what money

Authors and funding

3 authors.

Ute F RöhrigMolecular Modeling Group, SIB Swiss Institute of Bioinformatics, Lausanne CH-1015, Switzerland.ORCID 0000-0002-4676-4087

Marine Mathieu-BugnonMolecular Modeling Group, SIB Swiss Institute of Bioinformatics, Lausanne CH-1015, Switzerland.ORCID 0000-0002-4806-6784

Vincent ZoeteMolecular Modeling Group, SIB Swiss Institute of Bioinformatics, Lausanne CH-1015, Switzerland.ORCID 0000-0002-2336-6537

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

motivationMolecular docking is a pillar of structure-based drug design and shows advantages over co-folding by providing physical insights into small-molecule ligand-target interactions, independent of ligand and pocket novelty. Here, we describe substantial improvements of our docking algorithm Attracting Cavities, which is widely used through the SwissDock webserver.

resultsAC 3.0 includes enhanced sampling features, new functionalities, and technical improvements. These lead to better sampling at lower execution times and higher versatility. Comparison with AutoDock Vina demonstrates better docking results on multiple test sets. AVAILABILITY AND IMPLEMENTATION: AC 3.0 will be made freely available through the SwissDock webserver (swissdock.ch).

Indexed as

Molecular Docking SimulationProteinsSoftwareAlgorithmsInternetLigandsLigandsProteins

Identifiers

PMID42635243

DOI10.1093/bioinformatics/btag466

PMCPMC13501311

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.