Informed protein–ligand docking via geodesic guidance in translational, rotational and torsional spaces

Nature Machine Intelligence, Published online: 15 August 2025; doi:10.1038/s42256-025-01091-x

GeoDirDock is a framework that guides the denoising process of a generative diffusion docking model along geodesic paths within multiple spaces representing translational, rotational and torsional degrees of freedom. This approach enhances the accuracy and physical plausibility of ligand docking predictions.