The calculated results of top-lead compounds to SARS-CoV-2 Mpro using DL and FPL calculations.

No.	Code	F Max	W	ΔGPreFPLa
1	T82_22_16	953.0 ± 54.0	121.6 ± 6.1	−12.32
2	T82_22_8	940.4 ± 44.8	120.8 ± 2.7	−12.28
3	T82_22_8_14	931.1 ± 28.6	117.0 ± 5.2	−12.06
4	T82_22_30	930.1 ± 39.7	112.4 ± 5.8	−11.81
5	T82_22	870.8 ± 61.6	111.6 ± 6.7	−11.76
6	T82_22_16_40	888.7 ± 39.8	109.7 ± 5.4	−11.65
7	T82_32	857.9 ± 41.9	108.9 ± 3.4	−11.61
8	T82_22_10	881.9 ± 25.3	108.6 ± 3.9	−11.59
9	T82_22_40	919.0 ± 47.6	108.5 ± 5.8	−11.59
10	T82_22_12	818.3 ± 30.5	107.8 ± 3.6	−11.55
11	T82_22_8_24	860.1 ± 45.3	107.6 ± 4.8	−11.54
12	T82_22_16_38	856.3 ± 33.1	106.9 ± 4.0	−11.50
13	T82_22_16_18	856.3 ± 50.3	106.8 ± 6.6	−11.49
14	T82_22_14	835.6 ± 50.8	105.9 ± 5.2	−11.44
15	T82_22_24	880.4 ± 41.2	105.5 ± 2.9	−11.42
16	T82_22_16_10	855.6 ± 58.7	105.2 ± 6.8	−11.40

^aThe predicted binding free energy ΔG^Pre_FPL = −0.056 × W − 5.512.⁵⁸ The calculated error is the standard error of the average (SE). The unit of force and energy in pN and kcal mol⁻¹, respectively.