Table 3. Average AutoDock Vina scores over the top-two sites (see Table 2).

Statin ligands highlighted in green are lactone form, or red if hydroxyacid form. F420 ligands are in blue. Tautomeric representations are included in each average. Standardized ligands are prefixed with “STD_,” those without standardization are prefixed with “RAW_” (see text). Ligand names have suffixes containing either the PDB entry they were originally extracted from, or their respective PubChem ²⁹ CIDs.

Ligand	Average AutoDock Vina Score A5UMI1_3I QZB (SiteSeeker2) + Q02394_4 JJF (SiteSeeker)
RAW_803_1cqp	13.86
STD_803_1cqp	13.86
RAW_Simvastatin_pubchem_54454	14.34
STD_Simvastatin_pubchem_54454	14.34
RAW_Lovastatin_pubchem_53232	14.42
STD_Lovastatin_pubchem_53232	14.42
RAW_FE9_4jjfA	16.31
RAW_FE9_4yt4A	19.91
RAW_I2C_3f47A	22.35
STD_F42_3iqe	26.34
RAW_F42_3iqe	26.99
STD_SimvastatinAcid_pubchem_64718	27.23
STD_SIM_1hw9	27.66
STD_LovastatinAcid_pubchem_64727	27.92
RAW_SimvastatinAcid_pubchem_64718	29.52
RAW_LovastatinAcid_pubchem_64727	29.89
RAW_SIM_1hw9	30.68
STD_882_2q1l	33.31
RAW_882_2q1l	33.87
STD_116_1hwj	34.04
STD_H4M_1y60	39.54
RAW_116_1hwj	39.92
RAW_H4M_1y60	40.86
RAW_F42_3b4yA	54.70
STD_F420_pubchem_123996	56.39
RAW_H4M_3h65A_1607662	58.46
STD_F42_4qvb	61.33
RAW_F42_4qvb	62.72
RAW_F420_pubchem_123996	64.00
STD_F420_pubchem_123996	64.00
RAW_F42_1jayA	67.77
STD_F420_pubchem_123996	69.50
STD_H4M_3h65A	72.91
STD_HMG_1dq9	107.17
STD_FE9_4jjfA	111.50
STD_FE9_4yt4A	286.45
STD_F42_3b4yA	571.39
STD_F42_1jayA	835.97
RAW_HMG_1dq9	2671.39
STD_I2C_3f47A	12109.50