Bioactivity assessment of natural compounds using machine learning models trained on target similarity between drugs

• Vinita Periwal,

  Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing

  Affiliations European Molecular Biology Laboratory, Heidelberg, Germany, Medical Research Council Toxicology Unit, University of Cambridge, Cambridge, United Kingdom

  https://orcid.org/0000-0002-3583-0413

  ⨯
• Stefan Bassler,

  Roles Funding acquisition, Investigation, Methodology, Validation

  Affiliations European Molecular Biology Laboratory, Heidelberg, Germany, Faculty of Biosciences, Heidelberg University, Heidelberg, Germany

  https://orcid.org/0000-0002-0652-9242

  ⨯
• Sergej Andrejev,

  Roles Conceptualization, Methodology

  Affiliation European Molecular Biology Laboratory, Heidelberg, Germany

  https://orcid.org/0000-0002-7875-0261

  ⨯
• Natalia Gabrielli,

  Roles Funding acquisition, Investigation, Methodology, Validation

  Affiliation European Molecular Biology Laboratory, Heidelberg, Germany

  https://orcid.org/0000-0001-5222-3925

  ⨯
• Kaustubh Raosaheb Patil,

  Roles Formal analysis, Methodology, Supervision, Writing – review & editing

  Affiliations Institute of Neuroscience and Medicine (INM-7), Jülich, Germany, Institute of Systems Neuroscience, Medical Faculty, Heinrich Heine University, Düsseldorf, Germany

  ⨯
• Athanasios Typas,

  Roles Conceptualization, Resources, Supervision

  Affiliation European Molecular Biology Laboratory, Heidelberg, Germany

  https://orcid.org/0000-0002-0797-9018

  ⨯
• Kiran Raosaheb Patil

  Roles Conceptualization, Funding acquisition, Project administration, Resources, Supervision, Writing – original draft, Writing – review & editing

  * E-mail: [email protected]

  Affiliations European Molecular Biology Laboratory, Heidelberg, Germany, Medical Research Council Toxicology Unit, University of Cambridge, Cambridge, United Kingdom

  https://orcid.org/0000-0002-6166-8640

  ⨯