Binding affinity and pose prediction for non-covalent M-pro SARS-CoV-2 inhibitors: An evaluation of most popular prediction methodologies

Identifier:  TFG:4405

Handle: https://hdl.handle.net/20.500.11797/TFG4405

Authors:  Vilalta Mor, Júlia

Abstract:
Evaluation of the two most popular methodologies used in drug discovery studies: prediction of protein-ligand binding affinity and pose prediction for non-covalent M-pro inhibitors. The combination of both prediction methodologies could be useful to predict the bioactivity of potential M-pro inhibitors and step forward on the drug discovery used for the COVID-19 disease treatment. In this way, we take advantage of the protein-ligand complexes between M-pro and non-covalent inhibitors available thanks to the COVID Moonshot project to analyse the performance of different commonly used tools for both predictive methodologies and evaluate the state-of-art of the accuracy of their predictions.