Machine learning application to predict binding affinity between peptide containing non-canonical amino acids and HLA-A0201

• Shan Jiang ,

  Contributed equally to this work with: Shan Jiang, Zhaoqian Su

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

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

  https://orcid.org/0000-0003-4736-4680

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• Zhaoqian Su ,

  Contributed equally to this work with: Shan Jiang, Zhaoqian Su

  Roles Conceptualization, Methodology, Software, Writing – review & editing

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

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• Nathaniel Bloodworth,

  Roles Conceptualization, Data curation, Writing – review & editing

  Affiliation Division of Clinical Pharmacology, Department of Medicine, Vanderbilt University Medical Center, Nashville, Tennessee, United States of America

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• Yunchao Liu,

  Roles Conceptualization, Methodology

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

  https://orcid.org/0000-0002-3982-1311

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• Cristina E. Martina,

  Roles Conceptualization, Writing – review & editing

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

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• David G. Harrison,

  Roles Conceptualization, Funding acquisition, Supervision, Writing – review & editing

  Affiliation Division of Clinical Pharmacology, Department of Medicine, Vanderbilt University Medical Center, Nashville, Tennessee, United States of America

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• Jens Meiler

  Roles Conceptualization, Funding acquisition, Supervision, Writing – review & editing

  * E-mail: jens@meilerlab.org

  Affiliations Department of Chemistry and Center for Structural Biology, Vanderbilt University, Nashville, Tennessee, United States of America, Institute for Drug Discovery, Institute for Computer Science, Wilhelm Ostwald Institute for Physical and Theoretical Chemistry, University Leipzig, Leipzig, Germany, Center for Scalable Data Analytics and Artificial Intelligence ScaDS.AI and School of Embedded Composite Artificial Intelligence SECAI, Dresden/Leipzig, Germany, Department of Pharmacology, Institute of Chemical Biology, Center for Applied Artificial Intelligence in Protein Dynamics, Vanderbilt University, Nashville, Tennessee, United States of America

  https://orcid.org/0000-0001-8945-193X

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