Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2021 Mar 19;17(3):838-842.
doi: 10.5114/aoms/133122. eCollection 2021.

Virtual screening for small molecular non-covalent binders of the SARS-CoV-2 main protease

Piotr F J Lipiński  1 , Jolanta Zaborniak  2 , Piotr Garnuszek  3 , Przemysław Szurmak  4
Affiliations

Virtual screening for small molecular non-covalent binders of the SARS-CoV-2 main protease

Piotr F J Lipiński et al. Arch Med Sci. .
No abstract available

PubMed Disclaimer

Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
A – Formula for calculating the enrichment factor (EF) at a given percent of the ranking. B – Results of validation set docking for particular combinations of software and structure presented as EF plots and receiver operating characteristic (ROC) curve. TPR – true positive rate, FPR – false positive rate. A dashed line is the y = x line (performance of random classification). C – 2-phenylfuran scaffold as a core for Mpro inhibitors with the examples of known inhibitors and the predictions from the presented virtual screening
See this image and copyright information in PMC

Similar articles

See all similar articles

References

    1. Pillaiyar T, Meenakshisundaram S, Manickam M. Recent discovery and development of inhibitors targeting coronaviruses. Drug Discov Today. 2020;25:668–88. - PMC - PubMed
    1. Yang H, Bartlam M, Rao Z. Drug design targeting the main protease, the Achilles heel of coronaviruses. Curr Pharm Des. 2006;12:4573–90. - PubMed
    1. Dai W, Zhang B, Su H, et al. Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science. 2020:eabb4489. doi: 10.1126/science.abb4489. - DOI - PMC - PubMed
    1. Zhang L, Lin D, Sun X, et al. Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors. Science. 2020;368:409–12. - PMC - PubMed
    1. Jin Z, Du X, Xu Y, et al. Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors. Nature. 2020;582:289–93. - PubMed