Combining machine learning with structure-based protein design to predict and engineer post-translational modifications of proteins

• Moritz Ertelt,

  Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

  Affiliations Institute for Drug Discovery, Leipzig University Medical Faculty, Leipzig, Germany, Center for Scalable Data Analytics and Artificial Intelligence ScaDS.AI, Dresden/Leipzig, Germany

  https://orcid.org/0009-0004-2506-6660

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• Vikram Khipple Mulligan,

  Roles Software, Supervision, Writing – original draft, Writing – review & editing

  Affiliation Center for Computational Biology, Flatiron Institute, New York, New York, United States of America

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• Jack B. Maguire,

  Roles Software

  Affiliation Program in Bioinformatics and Computational Biology, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, United States of America

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• Sergey Lyskov,

  Roles Software

  Affiliation Department of Chemical and Biomolecular Engineering, Johns Hopkins University, Baltimore, Maryland, United States of America

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• Rocco Moretti,

  Roles Software

  Affiliations Department of Chemistry, Vanderbilt University, Nashville, Tennessee, United States of America, Center for Structural Biology, Vanderbilt University, Nashville, Tennessee, United States of America

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• Torben Schiffner,

  Roles Methodology, Supervision, Writing – original draft, Writing – review & editing

  Affiliation Institute for Drug Discovery, Leipzig University Medical Faculty, Leipzig, Germany

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• Jens Meiler,

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

  Affiliations Institute for Drug Discovery, Leipzig University Medical Faculty, Leipzig, Germany, Center for Scalable Data Analytics and Artificial Intelligence ScaDS.AI, Dresden/Leipzig, Germany, Department of Chemistry, Vanderbilt University, Nashville, Tennessee, United States of America, Center for Structural Biology, Vanderbilt University, Nashville, Tennessee, United States of America

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• Clara T. Schoeder

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

  * E-mail: clara.schoeder@medizin.uni-leipzig.de

  Affiliations Institute for Drug Discovery, Leipzig University Medical Faculty, Leipzig, Germany, Center for Scalable Data Analytics and Artificial Intelligence ScaDS.AI, Dresden/Leipzig, Germany

  https://orcid.org/0000-0002-4664-961X

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