Deep-Learning vs Physics-Based Docking Tools for Future Coronavirus Pandemics

DataProcessing.zip: scripts and intermediate files for data preprocessing, abstract SMILES and protein coordinate from pdb file. docking-gnina.zip: Docking results from GNINA (redocking). docking-vina.zip: Docking results from AutoDock Vina (redocking). a3m_file.zip: multiple sequence alignment files used for Boltz2. Boltz2_input.zip: input files/parameter settings for Boltz-2 docking simulations. Boltz2-dock-aligned.zip: aligned docking poses from Boltz2. docking-gnina-64.zip: Docking results from GNINA with exhaustiveness parameter = 64. docking-vina-64.zip: Docking results from AutoDock Vina with exhaustiveness parameter = 64. docking-gnina-32.zip: Docking results from GNINA with exhaustiveness parameter = 32. docking-vina-32.zip: Docking results from AutoDock Vina with exhaustiveness parameter = 32. docking-gnina-redocking.zip: Docking results from GNINA (redocking). docking-vina-redocking.zip: Docking results from AutoDock Vina (redocking).