BMCRM e00140 Table 3.

Table 3. Evaluation of similarity by the VirtualScreening function implemented in the D3Similarity computational module, for 3CLpro and PLPpro.

Compound name/ID	Similarity	Similarity 3D (%)	Similarity 2D (%)	Ligands	Target name
GS-441524	26.21	65.40	40.08	ICV199	3CLpro
6-thioguanine	39.18	88.67	44.19	ICV46	3CLpro
Beta-D-N4-Hydroxycytidine	20.32	81.84	24.83	ICV46	3CLpro
C25H22FN4O4	69.61	69.61	100	ICV273	3CLpro
CHEMBL1809250	23.41	66.95	34.97	ICV42	3CLpro
CHEMBL1809251	22.69	66.52	34.10	ICV272	3CLpro
CHEMBL1809259	30.15	71.45	42.20	ICV272	3CLpro
GC376	55.42	55.42	100	ICV21	3CLpro
GRL0617	27.06	75.67	35.77	ICV190	3CLpro
CHEMBL1388469	19.71	72.98	27	ICV206	3CLpro
Remdesivir	16.34	62.09	26.32	ICV202	3CLpro
Tideglusib	74.6	74.60	100	ICV265	3CLpro
GS-441524	23.11	62.60	36.92	ICV322	PLpro
6-thioguanine	91.12	91.12	100	ICV350	PLpro
Beta-D-N4-Hydroxycytidine	14.93	74.64	20	ICV350	PLpro
C25H22FN4O4	33.83	56.89	59.46	ICV343	PLpro
CHEMBL1809250	24.82	68.76	36.09	ICV330	PLpro
CHEMBL1809251	23.08	66.16	34.88	ICV326	PLpro
CHEMBL1809259	22.51	65.33	34.46	ICV314	PLpro
GC376	19.27	64.50	29.88	ICV327	PLpro
GRL0617	85.39	85.39	100	ICV357	PLpro
CHEMBL1388469	17.28	67.02	25.78	ICV275	PLpro
Remdesivir	15.28	71.37	21.40	ICV287	PLpro
Tideglusib	18.69	79.81	23.42	ICV310	PLpro

Note. Name column of the selected target (in this case - 3C-like protease and papain-like protease), this column contains the data “Similarity”; "Similarity 3D" - assessment of the similarity of three-dimensional structures; "Similarity 2D" - assessment of the similarity of two-dimensional structures; "Ligands" – the identifier of the compound represented in the CoViLigands database against which the compound was compared. In Table 2, the name of the column “Mol ID” was replaced by us, by “Compound name / ID”, which indicates the names or identifiers of compounds of the test set. In the initially obtained results, the data in the "Mol ID" column had the form MOL_n, where n is the index number of the structure in the loaded SDF file. Compounds with experimentally established activity against the corresponding target proteins are highlighted in bold.