Computational Optimization of Small Molecule Medication Efficacy for COVID-19

The COVID-19 pandemic has highlighted limitations in different aspects of current vaccines, including reduced immunity and reduced protection against new strains of COVID. These issues highlight the need for better vaccine designs that offer longer-lasting and broader protection. Our project uses Computer Aided Drug Design (CADD) to enhance vaccine effectiveness by improving molecular binding affinity and structural stability. By targeting the SARS-CoV-2 spike protein, CADD techniques available in SeeSar, such as molecular docking and simulations can identify structural modifications that could strengthen vaccine-protein interactions. Virtual screening allows us to test multiple molecular variations efficiently, later selecting the most promising candidates for further study. By applying these techniques to strengthen vaccine efficacy, it may reduce the frequency of vaccine booster doses and lower the risk of post-COVID conditions.