Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening

• Lieyang Chen,

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

  Affiliations Department of Chemistry, Lehman College, Bronx, New York, United States of America, Ph.D. program in Biochemistry, The Graduate Center of the City University of New York, New York, United States of America

  http://orcid.org/0000-0002-1583-8039

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• Anthony Cruz,

  Roles Data curation, Investigation, Software, Validation

  Affiliations Department of Chemistry, Lehman College, Bronx, New York, United States of America, Ph.D. program in Chemistry, The Graduate Center of the City University of New York, New York, United States of America

  http://orcid.org/0000-0002-2904-7684

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• Steven Ramsey,

  Roles Investigation, Software, Validation

  Affiliations Department of Chemistry, Lehman College, Bronx, New York, United States of America, Ph.D. program in Biochemistry, The Graduate Center of the City University of New York, New York, United States of America

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• Callum J. Dickson,

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

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

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• Jose S. Duca,

  Roles Project administration, Supervision, Validation

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

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• Viktor Hornak,

  Roles Conceptualization, Data curation, Investigation, Methodology, Supervision, Writing – review & editing

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

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• David R. Koes,

  Roles Conceptualization, Data curation, Funding acquisition, Methodology, Resources, Software, Supervision, Validation, Writing – review & editing

  Affiliation Department of Computational and System Biology, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America

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• Tom Kurtzman

  Roles Conceptualization, Data curation, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Writing – original draft, Writing – review & editing

  * E-mail: simpleliquid@gmail.com

  Affiliations Department of Chemistry, Lehman College, Bronx, New York, United States of America, Ph.D. program in Biochemistry, The Graduate Center of the City University of New York, New York, United States of America, Ph.D. program in Chemistry, The Graduate Center of the City University of New York, New York, United States of America

  http://orcid.org/0000-0003-0900-772X

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