Dominik Mann

Beyond the Top-Ranked Pose: Validity, Ranking Depth and Cost in Blind Docking

Learned and search-based docking are often compared on the top-ranked pose alone. On 303 benchmark complexes, each ligand was docked against its whole receptor with three configured pipelines, namely AutoDock Vina with gnina rescoring (AutoDock), the diffusion model DiffDock-L wi...