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Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
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Computer modeling of a potential agent against SARS-Cov-2 (COVID-19) protease

Arthur M Lesk1, Arun S Konagurthu2, Lloyd Allison2

  • 1Department of Biochemistry and Molecular Biology, Pennsylvania State University, University Park, Pennsylvania, USA.

Proteins
|July 15, 2020
PubMed

Abstract:

We have modeled modifications of a known ligand to the SARS-CoV-2 (COVID-19) protease, that can form a covalent adduct, plus additional ligand-protein hydrogen bonds.

Keywords:
COVID-19active-site ligandmodeling

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