Table 2.

Ranking of the most active hits identified by docking-based virtual screening against various virus and host-based targets. The selected HBATs are named based on their PDB codes. Chalcone-based compounds are named based on their number in our library and encoded as CHA-1 to CHA-757, and the numbers reported in the table body are their docking rank in each molecular target.

Chalcones	4EH3	5MQY	6GU2	6GUB	3BLR	3SA0	4LXZ	5ZF7	5M4U	4J1P	6HOV	6DK1	6M2N	7JN2
CHA-7	12	72	5	31	19	17	30	31	6	6	6	4	84	5
CHA-10	86	36	64	33	56	24	1	4	156	85	32	36	27	23
CHA-11	231	5	10	1	2	30	19	25	19	13	2	17	36	6
CHA-12 a	1	2	1	2	3	1	2	1	2	2	3	1	1	1
CHA-15	17	6	6	8	39	24	20	10	11	65	52	8	10	118
CHA-22	153	337	109	263	312	61	566	37	4	191	340	48	161	69
CHA-29	157	220	34	23	25	5	266	145	60	3	43	236	29	99
CHA-30	159	42	53	123	49	33	3	39	209	69	422	52	30	321
CHA-34	4	29	242	96	107	108	14	28	61	50	25	109	52	35
CHA-37	2	4	3	9	7	4	34	9	1	5	1	2	12	3
CHA-44	662	16	8	3	1	28	10	73	118	43	5	53	75	4
CHA-60	5	69	358	65	36	49	448	250	123	631	382	44	187	534
CHA-77	13	206	9	4	37	8	136	653	463	63	14	226	193	298
CHA-84	3	650	29	256	753	431	74	756	755	594	716	757	399	755
CHA-86	190	582	381	307	191	214	310	259	79	84	62	62	114	7
CHA-118	674	684	443	529	503	305	654	315	703	439	672	737	405	8
CHA-134	87	384	65	96	107	53	5	556	685	7	23	228	52	44
CHA-166	410	291	30	19	20	26	78	142	54	4	35	159	90	615
CHA-177	31	39	31	42	6	45	9	48	7	8	9	55	91	9
CHA-178	411	553	623	160	199	223	4	67	107	373	133	128	116	240
CHA-206	18	212	228	21	85	3	79	143	206	9	78	78	159	13
CHA-215	357	7	134	11	58	54	59	3	85	115	16	15	611	567
CHA-233	20	27	39	29	130	17	233	20	43	117	101	12	8	401
CHA-234	197	3	32	22	159	19	146	13	22	37	283	5	40	96
CHA-236	7	1	14	13	251	13	114	7	36	118	79	6	3	249
CHA-282	49	122	309	164	73	71	82	108	58	28	226	107	23	2
CHA-297	158	167	15	6	10	14	63	16	59	10	18	37	11	27
CHA-298	50	56	33	45	15	21	24	21	86	38	10	9	68	34
CHA-375	9	86	41	128	8	15	26	5	62	30	11	18	32	19
CHA-378	10	10	24	5	4	16	15	22	63	1	4	28	4	10
CHA-383	373	344	117	393	660	7	513	55	574	515	430	29	6	663
CHA-384	11	88	7	47	63	2	158	2	25	72	7	3	2	37
CHA-392	74	89	55	58	51	34	579	14	261	73	8	14	5	505
CHA-397	24	90	43	48	43	5	126	12	90	102	12	10	7	260
CHA-485	99	288	4	15	34	142	87	388	119	265	300	206	9	59
CHA-509	175	693	18	61	5	48	39	15	176	16	251	59	79	60
CHA-567	81	12	59	63	77	121	170	51	5	20	26	60	44	64
CHA-581	41	443	99	140	44	49	69	30	3	57	27	7	233	64
CHA-734	43	204	2	40	95	96	56	700	462	12	13	443	111	384

^a: Bolded ligands are the best hits selected based on their rank number for further evaluations. Most active ligands selective towards the PLpro target. Lighter colors indicate a lower magnitude of affinity. Most active ligands towards 3CLpro and PLpro targets. Lighter colors indicate a lower magnitude of affinity. Most active ligands selective towards the 3CLpro target. Lighter colors indicate a lower magnitude of affinity. Lighter colors of each one represent lower significance of the compound.