List of compounds used under study, their classification, and their binding energy.

Rank	Compound	Molecule ID	Classification	Binding energy (kcal mol−1)
1a	Ribavirin 5′-triphosphate	PubChem CID: 122108	Miscellaneous nucleoside	−7.41
2a	Favipiravir triphosphate (RTP)	PubChem CID: 5271809	Miscellaneous nucleoside	−7.36
3	2′-c-Methylcytidine triphosphate	PubChem CID: 15940324	Pyrimidine nucleoside	−7.19
4b	Pimodivir	CAS #: 1629869-44-8	Non-nucleoside inhibitors	−7.18
5	Galidesivir triphosphate	PubChem CID: 146047139	Purine nucleoside	−7.12
6b	Dihydropyrazolopyridinone analogue 8d	PubChem CID: 23646185	Non-nucleoside inhibitors	−6.98
7	Dihydropyrazolopyridinone analogue 8b	PubChem CID: 23646183	Non-nucleoside inhibitors	−6.93
8	Remdesivir triphosphate	PubChem CID: 56832906	Purine nucleoside	−6.88
9	Favipiravir	CAS #: 259793-96-9	Miscellaneous nucleoside	−6.87
10	Dihydropyrazolopyridinone analogue 8a	PubChem CID: 23646182	Non-nucleoside inhibitors	−6.76
11	N4-Hydroxycytidine 5′-triphosphate	PubChem CID: 147591	Pyrimidine nucleoside	−6.54
12	Grazoprevir	PubChem CID: 44603531	Non-nucleoside inhibitors	−6.34
13	Radalbuvir	CAS #: 1314795-11-3	Non-nucleoside inhibitors	−6.28
14	Benzimidazole analogue, 7g	PubChem CID: 44143448	Non-nucleoside inhibitors	−6.24
15	Setrobuvir	CAS #: 1071517-39-9	Non-nucleoside inhibitors	−6.23
16	Deleobuvir	CAS #: 1221574-24-8	Non-nucleoside inhibitors	−6.22
17	PSI-6130	CAS #: 817204-33-4	Pyrimidine nucleoside	−6.21
18	AL-335	CAS #: 1613589-09-5	Pyrimidine nucleoside	−6.21
19	Ribavirin	CAS #: 36791-04-5	Miscellaneous nucleoside	−6.21
20	ALS-8112	CAS #: 798009-58-2	Pyrimidine nucleoside	−6.11
21	PSI-7851	CAS #: 1064684-44-1	Pyrimidine nucleoside	−6.1
22	VCH-759	CAS #: 713139-25-4	Nonnucleoside inhibitors	−5.92
23	Nuc	CAS #: 1191237-69-0	Purine nucleoside	−5.9
24	PSI-7976	CAS #: 1190308-01-0	Pyrimidine nucleoside	−5.82
25	VX-135	CAS #: 798007-79-1	Pyrimidine nucleoside	−5.78
26	2′-c-Methylcytidine	CAS #: 20724-73-6	Pyrimidine nucleoside	−5.76
27	Sofosbuvir	CAS #: 1190307-88-0	Pyrimidine nucleoside	−5.76
28	Lumicitabine	CAS #: 1445385-02-3	Pyrimidine nucleoside	−5.73
29	Benzimidazole analogue, 7e	PubChem CID: 44143432	Non-nucleoside inhibitors	−5.68
30	JNJ-54257099	CAS #: 1255860-33-3	Pyrimidine nucleoside	−5.67
31	Dasabuvir	CAS #: 1132935-63-7	Non-nucleoside inhibitors	−5.67
32	MK-3281	CAS #: 886043-45-4	Non-nucleoside inhibitors	−5.66
33	Filibuvir	CAS #: 877130-28-4	Non-nucleoside inhibitors	−5.66
34	JTK-109	CAS #: 480462-62-2	Non-nucleoside inhibitors	−5.65
35	PSI-7672	CAS #: 1015255-46-5	Pyrimidine nucleoside	−5.63
36	Biphenyl diamine analogue, 20	PubChem CID: 25218554	Non-nucleoside inhibitors	−5.62
37	Aminophenol analogue, 6	PubChem CID: 25158538	Non-nucleoside inhibitors	−5.59
38	EIDD-2801	CAS #: 2349386-89-4	Pyrimidine nucleoside	−5.52
39	PSI-6206	CAS #: 1064684-44-1	Pyrimidine nucleoside	−5.45
40	NHC	CAS #: 3258-02-4	Pyrimidine nucleoside	−5.44
41	Mericitabine	CAS #: 940908-79-2	Pyrimidine nucleoside	−5.43
42	INX-189	CAS #: 1234490-83-5	Purine nucleoside	−5.43
43	Valopicitabine	CAS #: 640281-90-9	Pyrimidine nucleoside	−5.42
44	ACH-3422	CAS #: 798779-31-4	Pyrimidine nucleoside	−5.41
45	VCH-916	CAS #: 1200133-34-1	Non-nucleoside inhibitors	−5.28
46	IDX-375	CAS #: 1256735-81-5	Non-nucleoside inhibitors	−5.28
47	Benzimidazole analogue, 5a	PubChem CID: 44143438	Non-nucleoside inhibitors	−5.28
48	Benzimidazole analogue, 7m	PubChem CID: 44143453	Non-nucleoside inhibitors	−5.2
49	Aminothiazole analogue, 32	PubChem CID: 16068523	Non-nucleoside inhibitors	−5.2
50	Benzimidazole analogue, 7l	PubChem CID: 44143452	Non-nucleoside inhibitors	−5.17
51	BI 2536 analogue, 1b	PubChem CID: 11511524	Non-nucleoside inhibitors	−5.17
52	IDX-184	CAS #: 1036915-08-8	Purine nucleoside	−5.16
53	HCV-371	CAS #: 675184-27-7	Non-nucleoside inhibitors	−5.14
54	Tegobuvir	CAS #: 1000787-75-6	Non-nucleoside inhibitors	−5.14
55	Benzimidazole analogue, 5c	PubChem CID: 44143440	Non-nucleoside inhibitors	−5.14
56	Lomibuvir	CAS #: 1026785-55-6	Non-nucleoside inhibitors	−5.11
57	Nesbuvir	CAS #: 1132935-63-7	Non-nucleoside inhibitors	−5.11
58	Benzimidazole analogue, 5b	PubChem CID: 44143439	Non-nucleoside inhibitors	−5.11
59	4′-Azido-2′-deoxy-2′-C-methylcytidine	CAS #: 1019639-20-3	Pyrimidine nucleoside	−4.88
60	TMC-649128	CAS #: 1019639-33-8	Pyrimidine nucleoside	−4.76
61	Galidesivir	CAS #: 249503-25-1	Purine nucleoside	−4.69
62	Remdesivir	CAS #: 1809249-37-3	Purine nucleoside	−4.64
63	Benzimidazole analogue, 7h	PubChem CID: 44143433	Non-nucleoside inhibitors	−4.35
64	GSK-625433	CAS #: 885264-71-1	Non-nucleoside inhibitors	−4.34
65	Benzimidazole analogue, 7n	PubChem CID: 44143454	Non-nucleoside inhibitors	−4.34
66	Beclabuvir	CAS #: 958002-33-0	Non-nucleoside inhibitors	−4.33
67	ABT-072	CAS #: 1132936-00-5	Non-nucleoside inhibitors	−4.33
68	AT-527	CAS #: 2241337-84-6	Purine nucleoside	−4.32
69	BILB-1941	CAS #: 494856-61-0	Non-nucleoside inhibitors	−4.32
70	Benzimidazole analogue, 7a	PubChem CID: 44143444	Non-nucleoside inhibitors	−4.28
71	Kinome_3461	PubChem CID: 25263111	Non-nucleoside inhibitors	−4.28
72	Aminothiazole analogue, 21	PubChem CID: 16068527	Non-nucleoside inhibitors	−4.28

^aThe top two chosen nucleoside/nucleotide analogues as inhibitors for further studies.

^bThe top two chosen nonnucleoside/non-nucleotide analogues as inhibitors for further studies.