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. 2023 Feb 28;251:115226. doi: 10.1016/j.ejmech.2023.115226

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Fig. 2 — (A) Score distribution of the docked structures in the NIQ library against the M^pro of SARS-CoV-2. Structures with docking scores < -7 kcal/mol (17.5%) were selected for validation by MDS and ΔG_binding calculation. (B) Docking scores in comparison with the ΔG_binding values of the top-scoring compounds selected from the docking step, along with those of the co-crystallized inhibitors YD1 and myricetin. Green arrows indicate compounds that were selected for in vitro antiviral testing.