Table 1.

Top-lead compounds showed the largest binding affinity to SARS-CoV-2 Mpro by FPL, FEP, and toxicity calculations.a

N0	Name	${\mathit{F}}_{\mathbf{Max}}$	$\mathit{W}$	${\Delta \mathit{G}}_{\mathbf{F}\mathbf{P}\mathbf{L}}$b	$\Delta {\mathit{G}}_{\mathbf{c}\mathbf{o}\mathbf{u}}$	$\Delta {\mathit{G}}_{\mathbf{v}\mathbf{d}\mathbf{W}}$	$\Delta {\mathit{G}}_{\mathbf{F}\mathbf{E}\mathbf{P}}$	Toxicity
1	PF_3_4_62	1032.2 ± 33.5	146.5 ± 5.2	−13.71	−2.33	−11.65	−13.98 ± 1.07	Low
2	PF_3_4_32	978.9 ± 57.6	144.5 ± 4.1	−13.60	−5.48	−10.60	−16.08 ± 1.33	Low
3	PF_3_4_33_32	927.2 ± 39.3	142.2 ± 6.2	−13.47	−4.44	−10.46	−14.91 ± 1.08	Low
4	PF_3_4_33_31a	908.0 ± 63.5	134.7 ± 8.1	−13.05	−2.73	−9.78	−12.51 ± 0.34	Low
5	PF_12_9_31	940.2 ± 15.4	133.5 ± 2.2	−12.99	−1.53	−10.34	−11.86 ± 0.85	Low
6	PF_3_4_7	957.6 ± 44.0	131.2 ± 3.0	−12.86	−4.30	−8.87	−13.17 ± 0.38	Low
7	PF_9a_33	882.6 ± 56.9	130.1 ± 7.3	−12.80	−4.15	−10.67	−14.82 ± 1.13	Low
8	PF_3_4_33	922.9 ± 28.1	128.5 ± 3.4	−12.70	−2.65	−10.39	−13.04 ± 1.44	Low
9	PF_12_9_31_32	836.6 ± 28.1	126.8 ± 3.9	−12.61	−3.80	−10.52	−14.32 ± 0.95	Low
10	PF_3_4_32_32	911.3 ± 24.8	126.3 ± 3.8	−12.58	−4.34	−11.07	−15.41 ± 0.21	Low
11	PF_12_9_3	906.7 ± 34.0	125.8 ± 4.6	−12.55	−5.39	−12.69	−18.08 ± 1.30	Low
12	PF_12_33_3	882.7 ± 12.2	125.4 ± 5.5	−12.53	−7.07	−10.19	−17.26 ± 0.64	Low
13	PF_3_4_31	908.5 ± 30.7	124.5 ± 4.6	−12.48	−2.04	−9.70	−11.74 ± 1.21	Low
14	PF_3_4_31_32	863.1 ± 45.1	123.3 ± 6.1	−12.42	0.78	−9.96	−9.18 ± 1.55	Low
15	PF-07321332	788.3 ± 38.1	103.7 ± 3.6	−11.32	−1.41	−11.21	−12.62 ± 1.96	Medium

^aThe units of force and energy are pN and kcal mol-1, respectively.

^bPredicted binding free energy can be calculated via Eq. (2).