Table 2.

The binding affinity of top-lead compounds to SARS-CoV-2 Mpro calculated by docking and LIE calculations

N0	NSC ID	$\mathrm{\Delta }{G}_{\mathrm{Dock}}$	${⟨V_{l-s}^{\mathrm{cou}}⟩}_b-{⟨V_{l-s}^{\mathrm{cou}}⟩}_u$	${⟨V_{l-s}^{\mathrm{vdW}}⟩}_b-{⟨V_{l-s}^{\mathrm{vdW}}⟩}_u$	${\mathrm{\Delta }G}_{\mathrm{LIE}}$
1	1451	− 10.7	5.00	− 15.67	− 10.64 ± 0.26
2	162,915	− 8.8	4.76	− 11.18	− 9.33 ± 0.05
3	23,247	− 10.3	3.07	− 14.04	− 10.07 ± 0.39
4	7867	− 10.6	7.62	− 17.84	− 11.39 ± 0.13
5	55,770	− 8.6	1.39	− 11.25	− 9.19 ± 0.12
6	166,596	− 11.8	2.57	− 14.81	− 10.27 ± 0.02
7	202,705	− 11.2	6.56	− 17.26	− 11.17 ± 0.30
8	34,488	− 10.3	6.28	− 15.97	− 10.79 ± 0.21
9	19,123	− 11.6	− 2.57	− 15.35	− 10.18 ± 0.27
10	379,639	− 9.8	2.25	− 11.24	− 9.23 ± 0.19

Unit is kcal mol⁻¹