Software-aided approach to investigate peptide structure and metabolic susceptibility of amide bonds in peptide drugs based on high resolution mass spectrometry

• Tatiana Radchenko ,

  Contributed equally to this work with: Tatiana Radchenko, Andreas Brink, Yves Siegrist, Christopher Kochansky, Alison Bateman

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

  * E-mail: tatiana.radchenko01@estudiant.upf.edu (TR); ismael.zamora@leadmolecular.com (IZ)

  Affiliations Pompeu Fabra University, Barcelona, Spain, Lead Molecular Design, S.L, Sant Cugat del Vallés, Spain

  http://orcid.org/0000-0003-4962-7229

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• Andreas Brink ,

  Contributed equally to this work with: Tatiana Radchenko, Andreas Brink, Yves Siegrist, Christopher Kochansky, Alison Bateman

  Roles Investigation, Methodology, Project administration, Resources, Validation, Writing – review & editing

  Affiliation Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland

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• Yves Siegrist ,

  Contributed equally to this work with: Tatiana Radchenko, Andreas Brink, Yves Siegrist, Christopher Kochansky, Alison Bateman

  Roles Investigation, Methodology, Resources, Validation, Writing – review & editing

  Affiliation Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland

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• Christopher Kochansky ,

  Contributed equally to this work with: Tatiana Radchenko, Andreas Brink, Yves Siegrist, Christopher Kochansky, Alison Bateman

  Roles Data curation, Investigation, Methodology, Project administration, Resources, Validation, Writing – review & editing

  Affiliation Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc., West Point, Pennsylvania, United States of America

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• Alison Bateman ,

  Contributed equally to this work with: Tatiana Radchenko, Andreas Brink, Yves Siegrist, Christopher Kochansky, Alison Bateman

  Roles Data curation, Formal analysis, Investigation, Methodology, Resources, Validation, Writing – review & editing

  Affiliation Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc., West Point, Pennsylvania, United States of America

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• Fabien Fontaine ,

  Roles Data curation, Formal analysis, Software, Validation, Writing – review & editing

  ¶‡These authors also contributed equally to this work.

  Affiliation Lead Molecular Design, S.L, Sant Cugat del Vallés, Spain

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• Luca Morettoni ,

  Roles Data curation, Methodology, Software, Validation, Writing – review & editing

  ¶‡These authors also contributed equally to this work.

  Affiliation Molecular Discovery Ltd, London, United Kingdom

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• Ismael Zamora

  Roles Conceptualization, Data curation, Formal analysis, Methodology, Project administration, Resources, Software, Supervision, Writing – original draft, Writing – review & editing

  * E-mail: tatiana.radchenko01@estudiant.upf.edu (TR); ismael.zamora@leadmolecular.com (IZ)

  Affiliations Pompeu Fabra University, Barcelona, Spain, Lead Molecular Design, S.L, Sant Cugat del Vallés, Spain

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