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A): The average binding energies of the tested compounds (1–15) and the positive controls O6K and N3 (red columns) retrieved from the structures (PDB IDs: 6Y2G and 6LU7, respectively). The best two compounds (8 and 9) are shown in green. B): Binding mode of the best two compounds (8 and 9) depicted by PyMOL software, where orange and blue sticks represent the ligands and the protein residues, respectively. Dashed-gray lines represent the hydrophobic contacts.
