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. 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

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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

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