Design 1 (in_vitro_vina_screening_isolated_spike)

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Screening over 300,000 in-vitro molecules for best (lowest) predicted VINA results for the isolated spike protein. The candidate set here is the "in-vitro" set from the ZINC database: https://zinc15.docking.org/substances/subsets/in-vitro/

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Design dataset: Smith_ORNL_AutoDock_VINA_simulations

i. Design configuration



ii. Candidate configuration



iii. Candidate screening