A search-based, multi-pocket docking pipeline (P2Rank plus QuickVina 2-GPU) achieves state-of-the-art PoseBusters-valid (<2 Å) success rates and scales to 563k protein-ligand pairs in ~3 days.
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PocketVina Enables Scalable and Highly Accurate Physically Valid Docking through Multi-Pocket Conditioning
A search-based, multi-pocket docking pipeline (P2Rank plus QuickVina 2-GPU) achieves state-of-the-art PoseBusters-valid (<2 Å) success rates and scales to 563k protein-ligand pairs in ~3 days.