Establishment of models for reliability evaluation of 3CLpro ligand-receptor complexes with different binding sites.

Recent research shows that 3CLpro enzyme of SARS-CoV-2 is a significant target against COVID-19. Drug modeling allows the design of inhibitors of 3CLpro, but the accuracy of those methods remains unclear. Therefore, it is important to determine the trustworthiness of the designed ligand-receptor complexes. The authors built models for the reliability evaluation of 3CLpro complexes with ligands using an in-house developed AlteQ approach and complementarity principles. The models were based on 145 experimentally found 3CLpro complexes with ligands for five different binding sites. The obtained models correspond to linear regression with high values of correlation coefficients and can be successfully used to determine the reliability of the docked 3CLpro complexes with ligands.