Cooperative molecular interaction networks govern PARP1 inhibitor selectivity and binding affinity

• Alejandro Feito,

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

  Affiliations Department of Physical Chemistry, Universidad Complutense de Madrid, Madrid, Spain, Instituto Pluridisciplinar, Universidad Complutense de Madrid, Madrid, Spain

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• Natàlia DeMoya-Valenzuela,

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

  Affiliation Experimental Therapeutics Unit, Hospital Clínico San Carlos (HCSC), Instituto de Investigación Sanitaria San Carlos (IdISSC), Madrid, Spain

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• Cristian Privat,

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

  Affiliation Experimental Therapeutics Unit, Hospital Clínico San Carlos (HCSC), Instituto de Investigación Sanitaria San Carlos (IdISSC), Madrid, Spain

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• Andrés R. Tejedor,

  Roles Data curation, Methodology, Software, Supervision, Writing – original draft, Writing – review & editing

  Affiliations Department of Physical Chemistry, Universidad Complutense de Madrid, Madrid, Spain, Instituto Pluridisciplinar, Universidad Complutense de Madrid, Madrid, Spain, Yusuf Hamied Department of Chemistry, University of Cambridge, United Kingdom

  https://orcid.org/0000-0002-9437-6169

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• Lucía Paniagua-Herranz,

  Roles Investigation, Writing – original draft, Writing – review & editing

  Affiliation Experimental Therapeutics Unit, Hospital Clínico San Carlos (HCSC), Instituto de Investigación Sanitaria San Carlos (IdISSC), Madrid, Spain

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• Adiran Garaizar,

  Roles Conceptualization, Investigation, Validation, Writing – original draft, Writing – review & editing

  Affiliation Data Science, Bayer AG, Monheim am Rhein, Germany

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• Alberto Ocana ,

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

  * E-mail: alberto.ocana@salud.madrid.org (AO); jorgerene@ucm.es (JRE)

  Affiliations Experimental Therapeutics Unit, Hospital Clínico San Carlos (HCSC), Instituto de Investigación Sanitaria San Carlos (IdISSC), Madrid, Spain, PhAsIca Biosciences S.L, Madrid, Spain

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• Jorge R. Espinosa

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

  * E-mail: alberto.ocana@salud.madrid.org (AO); jorgerene@ucm.es (JRE)

  Affiliations Department of Physical Chemistry, Universidad Complutense de Madrid, Madrid, Spain, Instituto Pluridisciplinar, Universidad Complutense de Madrid, Madrid, Spain, Yusuf Hamied Department of Chemistry, University of Cambridge, United Kingdom, PhAsIca Biosciences S.L, Madrid, Spain

  https://orcid.org/0000-0001-9530-2658

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