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

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Title: Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening.
Authors: Chen L; 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., Cruz A; 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., Ramsey S; 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., Dickson CJ; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Cambridge, Massachusetts, United States of America., Duca JS; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Cambridge, Massachusetts, United States of America., Hornak V; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Cambridge, Massachusetts, United States of America., Koes DR; Department of Computational and System Biology, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America., Kurtzman T; 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.
Source: PloS one [PLoS One] 2019 Aug 20; Vol. 14 (8), pp. e0220113. Date of Electronic Publication: 2019 Aug 20 (Print Publication: 2019).
Publication Type: Journal Article; Research Support, N.I.H., Extramural
Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening.
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  Data: <searchLink fieldCode="AU" term="%22Chen+L%22">Chen L</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Cruz+A%22">Cruz A</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Ramsey+S%22">Ramsey S</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Dickson+CJ%22">Dickson CJ</searchLink>; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Cambridge, Massachusetts, United States of America.<br /><searchLink fieldCode="AU" term="%22Duca+JS%22">Duca JS</searchLink>; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Cambridge, Massachusetts, United States of America.<br /><searchLink fieldCode="AU" term="%22Hornak+V%22">Hornak V</searchLink>; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Cambridge, Massachusetts, United States of America.<br /><searchLink fieldCode="AU" term="%22Koes+DR%22">Koes DR</searchLink>; Department of Computational and System Biology, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America.<br /><searchLink fieldCode="AU" term="%22Kurtzman+T%22">Kurtzman T</searchLink>; 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.
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