QSimulate triages diverse drugs against COVID-19 target using novel highly parallel quantum mechanics

In a new publication, scientists at start-up QSimulate describe the application of a new and novel implementation of quantum mechanics (QM) to the question of how well various diverse drugs bind to SARS-CoV-2 M^pro, a protein required for the replication of COVID-19. The diversity in structure and formal charge of this set is large, rendering accurate scoring by traditional methods difficult or impossible. However, QSimulate has demonstrated that QM with high accuracy can successfully rank binding strength for this challenging set. The results suggest a broader path forward for the integration of QM in drug discovery.