Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia

• Hongbin Wan,

  Roles Data curation, Formal analysis, Investigation, Visualization, Writing – original draft, Writing – review & editing

  Affiliation Global Discovery Chemistry, Computer-Aided Drug Discovery, Novartis Institutes for BioMedical Research, Cambridge, Massachusetts, United States of America

  https://orcid.org/0000-0002-4875-531X

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• Gianluca Selvaggio,

  Roles Investigation, Methodology, Writing – review & editing

  Affiliation Global Discovery Chemistry, Computer-Aided Drug Discovery, Novartis Institutes for BioMedical Research, Cambridge, Massachusetts, United States of America

  https://orcid.org/0000-0001-8911-7288

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• Robert A. Pearlstein

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

  * E-mail: robert.pearlstein@novartis.com

  Affiliation Global Discovery Chemistry, Computer-Aided Drug Discovery, Novartis Institutes for BioMedical Research, Cambridge, Massachusetts, United States of America

  https://orcid.org/0000-0002-4313-8136

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