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Machine Learning augmented docking studies of aminothioureas at the SARS-CoV-2—ACE2 interface

The current pandemic outbreak clearly indicated the urgent need for tools allowing fast predictions of bioactivity of a large number of compounds, either available or at least synthesizable. In the computational chemistry toolbox, several such tools are available, with the main ones being docking an...

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Detalles Bibliográficos
Autores principales:	Rola, Monika, Krassowski, Jakub, Górska, Julita, Grobelna, Anna, Płonka, Wojciech, Paneth, Agata, Paneth, Piotr
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Public Library of Science 2021
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8428716/ https://www.ncbi.nlm.nih.gov/pubmed/34499662 http://dx.doi.org/10.1371/journal.pone.0256834

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