Informed protein–ligand docking via geodesic guidance in translational, rotational and torsional spaces
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R Miñán, J Gallardo, Á Ciudad, A Molina
Nature Machine Intelligence, 2025
nature.com
Molecular docking plays a crucial role in structure-based drug discovery, enabling the prediction of how small molecules interact with protein targets. Traditional docking methods rely on scoring functions and search heuristics, whereas recent generative approaches, such as DiffDock, leverage deep learning for pose prediction. However, blind-diffusion-based docking often struggles with binding site localization and pose accuracy, particularly in complex protein–ligand systems. This work introduces GeoDirDock (GDD), a guided …
