Dataset 1: Smith_ORNL_AutoDock_VINA_simulations

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This dataset provides the simulated VINA scores for binding to the isolated SARS-CoV-2 spike protein (“isolated_s_protein_vina”) and the spike protein:ACE2 interface (“interface_docking_vina”). Each molecule is referenced by a common name that was approximately parsed from the source data; compounds with the same approximate name are differentiated by numeric suffixes. For the source of this data, please see: Smith, Micholas; Smith, Jeremy C. (2020): Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.11871402.v4