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Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virus.
Biophys Chem. 2022 Sep;288:106854. doi: 10.1016/j.bpc.2022.106854. Epub 2022 Jun 26.
Biophys Chem. 2022.
PMID: 35810518
Free PMC article.
Machine learning prediction of 3CLpro SARS-CoV-2 docking scores.
Bucinsky L, Bortňák D, Gall M, Matúška J, Milata V, Pitoňák M, Štekláč M, Végh D, Zajaček D.
Bucinsky L, et al. Among authors: steklac m.
Comput Biol Chem. 2022 Jun;98:107656. doi: 10.1016/j.compbiolchem.2022.107656. Epub 2022 Feb 26.
Comput Biol Chem. 2022.
PMID: 35288359
Free PMC article.
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3CLpro and PLpro affinity, a docking study to fight COVID19 based on 900 compounds from PubChem and literature. Are there new drugs to be found?
Štekláč M, Zajaček D, Bučinský L.
Štekláč M, et al.
J Mol Struct. 2021 Dec 5;1245:130968. doi: 10.1016/j.molstruc.2021.130968. Epub 2021 Jun 28.
J Mol Struct. 2021.
PMID: 34219808
Free PMC article.
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Compromise in Docking Power of Liganded Crystal Structures of Mpro SARS-CoV-2 Surpasses 90% Success Rate.
Zajaček D, Dunárová A, Bucinsky L, Štekláč M.
Zajaček D, et al. Among authors: steklac m.
J Chem Inf Model. 2024 Mar 11;64(5):1628-1643. doi: 10.1021/acs.jcim.3c01552. Epub 2024 Feb 26.
J Chem Inf Model. 2024.
PMID: 38408033
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