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Machine learning enabled identification of potential SARS-CoV-2 3CLpro inhibitors based on fixed molecular fingerprints and Graph-CNN neural representations.
J Biomed Inform. 2021 Jul;119:103821. doi: 10.1016/j.jbi.2021.103821. Epub 2021 May 28.
J Biomed Inform. 2021.
PMID: 34052441
Free PMC article.
AI drug discovery screening for COVID-19 reveals zafirlukast as a repurposing candidate.
Delijewski M, Haneczok J.
Delijewski M, et al. Among authors: haneczok j.
Med Drug Discov. 2021 Mar;9:100077. doi: 10.1016/j.medidd.2020.100077. Epub 2020 Dec 24.
Med Drug Discov. 2021.
PMID: 33521623
Free PMC article.
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AI molecular property prediction for Parkinson's Disease reveals potential repurposing drug candidates based on the increase of the expression of PINK1.
Haneczok J, Delijewski M, Moldzio R.
Haneczok J, et al.
Comput Methods Programs Biomed. 2023 Nov;241:107731. doi: 10.1016/j.cmpb.2023.107731. Epub 2023 Jul 31.
Comput Methods Programs Biomed. 2023.
PMID: 37544165
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