Computed values of docking energy in comparison with experiments.

No.	Name	ΔGMonomerDock			ΔGDimerDock			ΔGEXPa
		Short	Medium	Long	Short	Medium	Long
1	7j	−7.2	−7.4	−7.2	−7.6	−7.4	−7.3	−8.69
2	11a	−7.5	−7.6	−7.6	−7.2	−7.1	−7.1	−9.96
3	11b	−8.0	−8.1	−8.0	−7.3	−7.4	−7.4	−10.13
4	11r	−6.7	−6.4	−6.3	−7.9	−8.1	−8.3	−9.23
5	13a	−7.6	−7.6	−7.6	−8.0	−7.8	−7.8	−7.70
6	13b	−7.6	−7.8	−7.8	−7.6	−7.1	−7.8	−8.45
7	Calpain inhibitor I	−5.2	−5.2	−5.2	−5.4	−5.4	−5.6	−6.94
8	Calpain inhibitor II	−5.3	−5.5	−5.5	−5.5	−5.7	−5.6	−8.23
9	Calpain inhibitor XII	−6.2	−6.3	−6.3	−7.3	−7.3	−7.2	−8.69
10	Calpeptin	−5.8	−5.5	−6.1	−6.1	−6.4	−6.3	−6.81
11	Candesartan cilexetil	−7.5	−7.4	−7.9	−7.9	−8.4	−8.4	−7.60
12	Carmofur	−5.2	−5.5	−5.6	−5.7	−5.8	−6.1	−7.86
13	Chloroquine	−5.0	−5.3	−5.1	−6.6	−6.6	−6.6	−7.41
14	Dipyridamole	−6.5	−6.5	−6.6	−6.7	−6.6	−6.6	−8.52
15	Disulfiram	−3.9	−3.8	−3.9	−4.3	−4.1	−4.1	−6.89
16	GC-373	−7.0	−7.0	−7.1	−6.5	−6.8	−7.0	−8.76
17	Hydroxychloroquine	−5.8	−6.3	−6.2	−6.1	−6.2	−6.5	−7.58
18	MG-115	−5.7	−5.7	−5.5	−5.7	−5.7	−6.1	−7.53
19	MG-132	−5.6	−6.2	−6.2	−6.1	−5.8	−6.2	−7.41
20	Narlaprevir	−7.8	−7.5	−7.4	−6.5	−6.9	−6.8	−7.18
21	Omeprazole	−6.6	−6.6	−6.6	−6.8	−6.8	−6.8	−6.40
22	Oxytetracycline	−7.3	−7.3	−7.3	−6.7	−6.7	−6.7	−6.60
23	PX-12	−3.8	−3.8	−3.8	−4.1	−4.2	−4.5	−6.39
24	Shikonin	−6.1	−6.1	−6.1	−7.0	−6.9	−6.9	−6.58

^aThe experimental binding free energies were gained based on IC₅₀ value,^12–18 approximating that the one equals to the inhibition constant k_i. The unit is of kcal mol⁻¹.