Attracting Cavities 3.0: faster and more versatile molecular docking for the SwissDock webserver.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 42635243.
- Also identified by DOI 10.1093/bioinformatics/btag466.
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Abstract
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. 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. AC 3.0 will be made freely available through the SwissDock webserver (swissdock.ch).
Medical subject headings
- Molecular Docking Simulation
- Software
- Proteins