Table 5. Results of molecular docking of compounds of the test set to papain-like protease (PLP) using the VirtualScreening function of the D3Docking module.

Compound name

Target protein name

The value of the docking scoring

Identified pocket of ligand-target protein binding

GRL0617

PLP/PLpro-Monomer

-10.49

Pocket1

C25H22FN4O4

PLP/PLpro-Monomer

-8.44

Pocket4

Remdesivir

PLP/PLpro-Monomer

-8.06

Pocket2

CHEMBL1388469

PLP/PLpro-Monomer

-8.05

Pocket1

CHEMBL1809259

PLP/PLpro-Monomer

-7.92

Pocket1

GC-376

PLP/PLpro-Monomer

-7.9

Pocket4

GS-441524

PLP/PLpro-Monomer

-7.89

Pocket4

Tideglusib

PLP/PLpro-Monomer

-7.87

Pocket4

CHEMBL1809250

PLP/PLpro-Monomer

-7.79

Pocket1

CHEMBL1809251

PLP/PLpro-Monomer

-7.33

Pocket1

Beta-D-N4-Hydroxycytidine

PLP/PLpro-Monomer

-7.3

Pocket4

6-thioguanine

PLP/PLpro-Monomer

-6.06

Pocket4