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

19 June 2020, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


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.


COVID19 Drugs
Natural products
drug discovery
Molecular modeling
PLpro inhibitors
spike proteins


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