This database contains 950 potential SARS-CoV-2 PLpro inhibitors. It is a result of a virtual screening
campaign conducted on a set of over 15 mln compounds from ENAMINE REAL drug-like library.
Here, we present potential hits with the data obtained from several computational techniques. The initial
step consisted of pharmacophore screening with LigandScout.
Then, we conducted molecular docking with Discovery Studio CDOCKER (Jain scoring function values), and
subsequent MM-GBSA protein-ligand binding energy calculations.
Moreover, we prepared a MLR model, merging both Jain and MM-GBSA energy, and predicted compounds’ IC50
values towards PLpro. Additionally, we estimated the potential toxicity of the compounds
by taking into account the most important analogous enzyme in the human organism – UCH-L1. Thus, we
conducted docking and MM-GBSA binding energy calculations to this protein as well, utilizing Schrödinger