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

Figure 14

Mapping of the tested metabolites on the generated pharmacophore (a) compounds 68 (Fit value = 2.86, Relative Fit = 74.48%), (b) 224 (Fit value = 2.75, Relative Fit = 96.15%), (c) 339 (Fit value = 2.56, Relative Fit = 89.51), (d) 911 (Fit value = 2.81, Relative Fit = 98.25%), (e) 2325 (Fit value = 2.73, Relative Fit = 95.45%), (f) 2351 (Fit value = 2.75, Relative Fit = 96.15%), (g) 2384 (Fit value = 2.38, Relative Fit = 83.22%), and (h) 2840 (Fit value = 2.78, Relative Fit = 97.20%).

(a)

(b)

(c)

(d)

(e)

(f)

(g)

(h)