Multistaged In Silico Discovery of the Best SARS-CoV-2 Main Protease Inhibitors amongst 3009 Clinical and FDA-Approved Compounds

Table 4

Fit value and relative fit of the tested metabolites and (GWS).

	Comp	Mapped features	Fit value^a	Relative Fit^b (%)
1	Cocrystallized ligand	HBD-1, Hydrophobic-2, Aromatic ring-3	2.86	100.00
2	68	HBD-1, Hydrophobic-2, Aromatic ring-3	2.13	74.48
3	169	HBD-1, Hydrophobic-2, Aromatic ring-3	1.66	58.04
4	224	HBD-1, Hydrophobic-2, Aromatic ring-3	2.75	96.15
5	339	HBD-1, Hydrophobic-2, Aromatic ring-3	2.56	89.51
6	675	HBD-1, Hydrophobic-2, Aromatic ring-3	2.73	95.45
7	829	HBD-1, Hydrophobic-2, Aromatic ring-3	2.30	80.42
8	854	HBD-1, Hydrophobic-2, Aromatic ring-3	1.76	61.54
9	911	HBD-1, Hydrophobic-2, Aromatic ring-3	2.81	98.25
10	1113	HBD-1, Hydrophobic-2, Aromatic ring-3	2.66	93.01
11	2325	HBD-1, Hydrophobic-2, Aromatic ring-3	2.73	95.45
12	2334	HBD-1, Hydrophobic-2, Aromatic ring-3	1.61	56.29
13	2340	HBD-1, Hydrophobic-2, Aromatic ring-3	2.76	96.50
14	2351	HBD-1, Hydrophobic-2, Aromatic ring-3	2.75	96.15
15	2384	HBD-1, Hydrophobic-2, Aromatic ring-3	2.38	83.22
16	2395	HBD-1, Hydrophobic-2, Aromatic ring-3	1.62	56.64
17	2553	HBD-1, Hydrophobic-2, Aromatic ring-3	2.49	87.06
18	2840	HBD-1, Hydrophobic-2, Aromatic ring-3	2.78	97.20
19	2865	HBD-1, Hydrophobic-2, Aromatic ring-3	2.30	80.42
20	2901	HBD-1, Hydrophobic-2, Aromatic ring-3	2.58	90.21

^bRelative fit = (fit value of a metabolite/fit value of (GWS)) X 100. The bold values indicate that the number is based on the number of compounds.