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

• Monika Rola ,

  Contributed equally to this work with: Monika Rola, Jakub Krassowski, Julita Górska, Anna Grobelna

  Roles Investigation

  Affiliation Faculty of Chemistry, Lodz University of Technology, Lodz, Poland

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• Jakub Krassowski ,

  Contributed equally to this work with: Monika Rola, Jakub Krassowski, Julita Górska, Anna Grobelna

  Roles Data curation, Investigation

  Affiliation Faculty of Chemistry, Lodz University of Technology, Lodz, Poland

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• Julita Górska ,

  Contributed equally to this work with: Monika Rola, Jakub Krassowski, Julita Górska, Anna Grobelna

  Roles Investigation

  Affiliation Faculty of Chemistry, Lodz University of Technology, Lodz, Poland

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• Anna Grobelna ,

  Contributed equally to this work with: Monika Rola, Jakub Krassowski, Julita Górska, Anna Grobelna

  Roles Investigation

  Affiliation Faculty of Chemistry, Lodz University of Technology, Lodz, Poland

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• Wojciech Płonka ,

  Roles Data curation, Investigation, Methodology, Software, Validation

  * E-mail: w.plonka@fqs.com (WP); piotr.paneth@p.lodz.pl (PP)

  Affiliations Center for Bioinformatics (ZBH), Universität Hamburg, Hamburg, Germany, FQS Poland, Fujitsu, Kraków, Poland

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• Agata Paneth,

  Roles Conceptualization, Formal analysis, Investigation, Writing – original draft, Writing – review & editing

  Affiliation Department of Organic Chemistry, Faculty of Pharmacy, Medical University of Lublin, Lublin, Poland

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• Piotr Paneth

  Roles Conceptualization, Funding acquisition, Investigation, Resources, Writing – original draft, Writing – review & editing

  * E-mail: w.plonka@fqs.com (WP); piotr.paneth@p.lodz.pl (PP)

  Affiliation International Center for Research on Innovative Biobased Materials (ICRI-BioM) – International Research Agenda, Lodz University of Technology, Lodz, Poland

  https://orcid.org/0000-0002-3091-8387

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