Large scale molecular dynamics virtual screening campaign against SARS-CoV-2 main protease

Redesign Science Inc. is a New York based computational chemistry startup that develops and deploys cutting edge computational techniques to help enable and accelerate early stage drug discovery efforts for novel and hard to drug protein systems. In collaborations with Folding@Home and The Rockefeller University, we will identify small molecules that inhibit the SARS-CoV-2 main protease (Mpro, 3CLpro), an important COVID-19 antiviral drug target. Folding@Home has produced a massive amount of molecular dynamics simulation data that we plan to utilize with our state-of-the-art physics-based virtual screening pipeline. The pipeline will identify novel and readily synthesizable small molecule candidates, screened from small molecule databases for high potential to inhibit the SARS-CoV-2 Mpro. These compounds will then be further screened and subsequently enriched through molecular dynamics and free energy methods. Finally, we will work in collaboration with Dr. Thomas Sakmar’s lab at The Rockefeller University (RU) to experimentally validate potential inhibitors of the SARS-CoV-2 Mpro and progress through subsequent stages of lead optimization.