GeoDirDock: Guiding Docking Along Geodesic Paths

arXiv:2404.06481v1 Announce Type: cross
Abstract: This work introduces GeoDirDock (GDD), a novel approach to molecular docking that enhances the accuracy and physical plausibility of ligand docking predictions. GDD guides the denoising process of a diffusion model along geodesic paths within multiple spaces representing translational, rotational, and torsional degrees of freedom. Our method leverages expert knowledge to direct the generative modeling process, specifically targeting desired protein-ligand interaction regions. We demonstrate that GDD significantly outperforms existing blind docking methods in terms of …

abstract accuracy arxiv cs.lg denoising diffusion diffusion model expert freedom guides molecular docking multiple novel predictions process q-bio.bm spaces type work