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Anna Geleverya

affiliation not provided to SSRN

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From ML300 to Novel Non-Covalent Inhibitors of SARS‑CoV‑2 Main Protease via Evolutionary de Novo Design, Virtual Screening, Molecular Dynamics, and Retrosynthetic Strategies

Number of pages: 58 Posted: 25 Sep 2025
Anna Geleverya, Alexander Kyrychenko, Larysa Yevsieieva, Volodymyr V. Ivanov, Volodymyr Fetyukhin, Sergiy M. Kovalenko and Oleg N. Kalugin
affiliation not provided to SSRN, affiliation not provided to SSRN, V. N. Karazin Kharkiv National University, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
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Abstract:

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heterocyclic compounds, coronavirus, COVID-19, main protease, Mpro, molecular docking