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

preprint
revised on 18.06.2020 and posted on 19.06.2020 by Kendall Byler, Joseph Landman, Jerome Baudry
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.

Funding

N/A

History

Email Address of Submitting Author

jerome.baudry@uah.edu

Institution

The University of Alabama in Huntsville

Country

United States

ORCID For Submitting Author

0000-0002-1969-1679

Declaration of Conflict of Interest

N/A

Version Notes

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

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