High Performance Computing Prediction of Potential Natural Product Inhibitors of SARS-CoV-2 Key Targets

This work describes using a supercomputer to perform virtual screening of natural products and natural products derivatives against several conformations of 3 proteins of SARS-CoC-2 : papain-like protease, main protease and spike protein. We analyze the common chemical features of the top molecules predicted to bind and describe the pharmacophores responsible for the predicted binding.