Mutation-Aware Machine Learning Framework for Predicting Binding Affinity of Nirmatrelvir Analogs Targeting Coronavirus Main Proteases.

Abstract excerpt

The emergence of resistance-associated mutations in coronavirus main protease (Mpro) poses a significant challenge to the development of broad-spectrum antiviral therapeutics. In this study, we improved and accelerated a mutation-aware machine learning (ML) framework to predict the binding score of Nirmatrelvir analogue ligands against wild-type and mutant MERS-CoV Mpro. A library of 15,889 Nirmatrelvir...

Topics

• Machine Learning
• Mutation
• Molecular Docking Simulation
• Protein Binding
• Antiviral Agents
• Ligands