Table 1.

Molegro’s docking scores.

DB	Hit	Rigid		Flexible
		ID	Score	ID	Min	ID	Max	ID	Average	ID	Boltzmann
Drugbank	1	DB12206	–160.29	DB14792	–199.41	DB04461	–140.98	DB14792	–157.98 ± 37.65	DB14792	–123.06
	2	DB15435	–147.03	DB04461	–187.63	DB13648	–139.29	DB04461	–157.57 ± 26.08	DB04461	–115.81
	3	DB12234	–142.19	DB12760	–161.48	DB07458	–137.00	DB13648	–144.44 ± 6.90	DB12760	–99.71
	4	DB03638	–141.22	DB14850	–160.13	DB03777	–129.61	DB07458	–142.20 ± 5.79	DB14850	–98.88
	5	DB03777	–139.90	DB06809	–158.79	DB14850	–129.25	DB14850	–141.37 ± 16.47	DB06809	–98.05
	6	DB06976	–137.83	DB07796	–158.24	DB07456	–128.45	DB11829	–140.97 ± 16.43	DB07796	–97.71
	7	DB06228	–137.57	DB11913	–153.19	DB15403	–128.13	DB03777	–139.29 ± 8.79	DB11913	–94.60
	8	DB12983	–136.97	DB15011	–152.47	DB11769	–127.96	DB07456	–136.55 ± 9.12	DB15011	–94.16
	9	DB07146	–136.83	DB11829	–152.45	DB14792	–125.86	DB11913	–136.46 ± 18.49	DB11829	–94.16
	10	DB12054	–135.30	DB13648	–152.28	DB15343	–125.02	DB11769	–134.27 ± 6.39	DB13648	–94.05
ZINC15	1	20617839	–170.76	252495534	–156.96	17026643	–140.71	17026643	–141.66 ± 1.24	252495534	–96.93
	2	72273058	–143.96	33937156	–156.19	14246524	–128.13	20617839	–139.77 ± 13.52	33937156	–96.45
	3	17026319	–143.68	15881778	–155.36	69656209	–127.14	40080363	–135.90 ± 14.67	15881778	–95.94
	4	408616086	–141.33	20617839	–153.74	20617839	–126.74	69656209	–132.57 ± 8.59	20617839	–94.94
	5	65099268	–141.14	71747809	–152.73	96099223	–125.72	96099223	–131.61 ± 7.20	71747809	–94.32
	6	11972252	–138.95	949898	–152.62	9217657	–123.82	85746622	–129.94 ± 14.59	949898	–94.26
	7	20490081	–138.93	62166167	–151.31	12419204	–121.40	3632671	–129.30 ± 22.61	62166167	–93.45
	8	17026643	–137.53	21155835	–150.27	65502553	–121.30	575443705	–128.94 ± 13.65	21155835	–92.81
	9	24992790	–137.39	9265260	–150.15	41127019	–121.14	14246524	–128.79 ± 0.72	9265260	–92.74
	10	8705677	–136.96	54318925	–150.09	14991101	–120.56	46915378	–128.21 ± 15.35	252495534	–96.93
SistematX	1	15629	–155.37	14420	–175.94	15553	–150.70	14178	–153.38 ± 11.62	14420	–108.61
	3	21181	–151.88	21418	–166.16	18176	–142.34	14543	–151.29 ± 9.56	21418	–102.59
	4	18925	–142.53	18339	–163.55	14543	–141.04	18176	–150.13 ± 11.46	18339	–100.98
	5	13895	–140.96	20761	–163.50	14094	–135.82	21181	–149.95 ± 19.49	20761	–100.95
	6	17386	–140.61	18176	–163.29	14544	–135.72	14544	–144.33 ± 10.23	18176	–100.83
	7	15117	–137.73	21181	–162.27	14545	–133.78	21047	–143.91 ± 18.07	21181	–100.26
	8	18823	–136.14	13947	–161.60	19827	–131.19	14420	–142.06 ± 29.57	13947	–99.79
	9	14543	–135.97	14083	–161.60	15629	–130.35	14083	–141.16 ± 18.06	14083	–99.78
	10	18338	–135.69	15534	–160.42	18925	–128.50	15629	–140.66 ± 9.60	15534	–99.05

Rigid vs. flexible (MetaDy) virtual screening results for M^CoV2_pro (see section Rescore for more details).