The calculated results of top-lead compounds to SARS-CoV-2 Mpro using DL and FPL calculations.
| No. | Code | F Max | W | ΔGPreFPLa | ICPre50 rangeb |
|---|---|---|---|---|---|
| 1 | T56_2 | 705.2 ± 18.9 | 87.9 ± 2.6 | −10.43 | High-nanomolar |
| 2 | T56_18 | 717.4 ± 51.6 | 81.8 ± 5.3 | −10.09 | High-nanomolar |
| 3 | T56_8 | 655.1 ± 22.9 | 79.7 ± 3.4 | −9.98 | High-nanomolar |
a
The predicted binding free energy ΔGPreFPL = −0.056 × W − 5.512 kcal mol−1.58
b
The predicted ICPre50 was calculated via the formula 
using hypothesis that IC50 equals to inhibition constant ki. The calculated error is the standard error of the average (SE). The units of force and energy are pN and kcal mol−1, respectively.