Biological and Medicinal Chemistry

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.

Version notes

Version number 2 with legend of Fig 1 and correct size for Fig. 7


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