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Updated: Aug 25, 2026

New Features in Visual Dynamics 3.0
Published on: August 9, 2024
Attracting Cavities 3.0: faster and more versatile molecular docking for the SwissDock webserver
Ute F Röhrig1, Marine Mathieu-Bugnon1, Vincent Zoete1,2
1Molecular Modeling Group, SIB Swiss Institute of Bioinformatics, Lausanne CH-1015, Switzerland.
Motivation:
Molecular 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.
Results:
AC 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).
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