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A data science roadmap for open science organizations engaged in early-stage drug discovery.

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Title: A data science roadmap for open science organizations engaged in early-stage drug discovery.
Authors: Edfeldt K; Structural Genomics Consortium, Department of Medicine, Karolinska University Hospital and Karolinska Institutet, Stockholm, Sweden., Edwards AM; Structural Genomics Consortium, University of Toronto, Toronto, ON, Canada., Engkvist O; Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden & Department of Computer Science and Engineering, Chalmers University of Technology, Gothenburg, Sweden., Günther J; Bayer AG Research and Development, Computational Molecular Design, Berlin, Germany., Hartley M; European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, UK., Hulcoop DG; Open Targets, Wellcome Genome Campus, Hinxton, Cambridgeshire, UK.; European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridge, UK., Leach AR; European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, UK., Marsden BD; Centre for Medicines Discovery, NDM, University of Oxford, Oxford, UK., Menge A; Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University, Frankfurt am Main, 60438, Germany & Structural Genomics Consortium (SGC), Buchmann Institute for Life Sciences, Johann Wolfgang Goethe University, Frankfurt am Main, Germany., Misquitta L; National Library of Medicine, National Institutes of Health, Bethesda, MD, USA., Müller S; Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University, Frankfurt am Main, 60438, Germany & Structural Genomics Consortium (SGC), Buchmann Institute for Life Sciences, Johann Wolfgang Goethe University, Frankfurt am Main, Germany., Owen DR; Pfizer Worldwide Research, Development & Medical, Cambridge, MA, USA., Schütt KT; Pfizer, Worldwide Research, Development and Medical, Machine Learning & Computational Sciences, Berlin, Germany., Skelton N; Department of Discovery Chemistry, Genentech, Inc., South San Francisco, CA, USA., Steffen A; Pfizer, Worldwide Research, Development and Medical, Machine Learning & Computational Sciences, Berlin, Germany., Tropsha A; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina, USA., Vernet E; Digital Science & Innovation, Novo Nordisk A/S, Maaloev, Denmark., Wang Y; National Library of Medicine, National Institutes of Health, Bethesda, MD, USA., Wellnitz J; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina, USA., Willson TM; Structural Genomics Consortium, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA., Clevert DA; Pfizer, Worldwide Research, Development and Medical, Machine Learning & Computational Sciences, Berlin, Germany. Djork-Arne.Clevert@pfizer.com., Haibe-Kains B; Structural Genomics Consortium, University of Toronto, Toronto, ON, Canada. benjamin.haibe.kains@utoronto.ca.; Princess Margaret Cancer Centre, University Health Network, Toronto, ON, Canada. benjamin.haibe.kains@utoronto.ca.; Department of Medical Biophysics, University of Toronto, Toronto, ON, Canada. benjamin.haibe.kains@utoronto.ca.; Vector Institute for Artificial Intelligence, Toronto, ON, Canada. benjamin.haibe.kains@utoronto.ca., Schiavone LH; Discovery Biology, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. Lovisa.Holmberg.Schiavone@astrazeneca.com., Schapira M; Structural Genomics Consortium, University of Toronto, Toronto, ON, Canada. matthieu.schapira@utoronto.ca.; Department of Pharmacology & Toxicology, University of Toronto, Toronto, ON, Canada. matthieu.schapira@utoronto.ca.
Source: Nature communications [Nat Commun] 2024 Jul 05; Vol. 15 (1), pp. 5640. Date of Electronic Publication: 2024 Jul 05.
Publication Type: Journal Article; Review
Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE
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  Data: A data science roadmap for open science organizations engaged in early-stage drug discovery.
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  Data: <searchLink fieldCode="AU" term="%22Edfeldt+K%22">Edfeldt K</searchLink>; Structural Genomics Consortium, Department of Medicine, Karolinska University Hospital and Karolinska Institutet, Stockholm, Sweden.<br /><searchLink fieldCode="AU" term="%22Edwards+AM%22">Edwards AM</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, ON, Canada.<br /><searchLink fieldCode="AU" term="%22Engkvist+O%22">Engkvist O</searchLink>; Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden & Department of Computer Science and Engineering, Chalmers University of Technology, Gothenburg, Sweden.<br /><searchLink fieldCode="AU" term="%22Günther+J%22">Günther J</searchLink>; Bayer AG Research and Development, Computational Molecular Design, Berlin, Germany.<br /><searchLink fieldCode="AU" term="%22Hartley+M%22">Hartley M</searchLink>; European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, UK.<br /><searchLink fieldCode="AU" term="%22Hulcoop+DG%22">Hulcoop DG</searchLink>; Open Targets, Wellcome Genome Campus, Hinxton, Cambridgeshire, UK.; European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridge, UK.<br /><searchLink fieldCode="AU" term="%22Leach+AR%22">Leach AR</searchLink>; European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, UK.<br /><searchLink fieldCode="AU" term="%22Marsden+BD%22">Marsden BD</searchLink>; Centre for Medicines Discovery, NDM, University of Oxford, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22Menge+A%22">Menge A</searchLink>; Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University, Frankfurt am Main, 60438, Germany & Structural Genomics Consortium (SGC), Buchmann Institute for Life Sciences, Johann Wolfgang Goethe University, Frankfurt am Main, Germany.<br /><searchLink fieldCode="AU" term="%22Misquitta+L%22">Misquitta L</searchLink>; National Library of Medicine, National Institutes of Health, Bethesda, MD, USA.<br /><searchLink fieldCode="AU" term="%22Müller+S%22">Müller S</searchLink>; Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University, Frankfurt am Main, 60438, Germany & Structural Genomics Consortium (SGC), Buchmann Institute for Life Sciences, Johann Wolfgang Goethe University, Frankfurt am Main, Germany.<br /><searchLink fieldCode="AU" term="%22Owen+DR%22">Owen DR</searchLink>; Pfizer Worldwide Research, Development & Medical, Cambridge, MA, USA.<br /><searchLink fieldCode="AU" term="%22Schütt+KT%22">Schütt KT</searchLink>; Pfizer, Worldwide Research, Development and Medical, Machine Learning & Computational Sciences, Berlin, Germany.<br /><searchLink fieldCode="AU" term="%22Skelton+N%22">Skelton N</searchLink>; Department of Discovery Chemistry, Genentech, Inc., South San Francisco, CA, USA.<br /><searchLink fieldCode="AU" term="%22Steffen+A%22">Steffen A</searchLink>; Pfizer, Worldwide Research, Development and Medical, Machine Learning & Computational Sciences, Berlin, Germany.<br /><searchLink fieldCode="AU" term="%22Tropsha+A%22">Tropsha A</searchLink>; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina, USA.<br /><searchLink fieldCode="AU" term="%22Vernet+E%22">Vernet E</searchLink>; Digital Science & Innovation, Novo Nordisk A/S, Maaloev, Denmark.<br /><searchLink fieldCode="AU" term="%22Wang+Y%22">Wang Y</searchLink>; National Library of Medicine, National Institutes of Health, Bethesda, MD, USA.<br /><searchLink fieldCode="AU" term="%22Wellnitz+J%22">Wellnitz J</searchLink>; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina, USA.<br /><searchLink fieldCode="AU" term="%22Willson+TM%22">Willson TM</searchLink>; Structural Genomics Consortium, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA.<br /><searchLink fieldCode="AU" term="%22Clevert+DA%22">Clevert DA</searchLink>; Pfizer, Worldwide Research, Development and Medical, Machine Learning & Computational Sciences, Berlin, Germany. Djork-Arne.Clevert@pfizer.com.<br /><searchLink fieldCode="AU" term="%22Haibe-Kains+B%22">Haibe-Kains B</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, ON, Canada. benjamin.haibe.kains@utoronto.ca.; Princess Margaret Cancer Centre, University Health Network, Toronto, ON, Canada. benjamin.haibe.kains@utoronto.ca.; Department of Medical Biophysics, University of Toronto, Toronto, ON, Canada. benjamin.haibe.kains@utoronto.ca.; Vector Institute for Artificial Intelligence, Toronto, ON, Canada. benjamin.haibe.kains@utoronto.ca.<br /><searchLink fieldCode="AU" term="%22Schiavone+LH%22">Schiavone LH</searchLink>; Discovery Biology, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. Lovisa.Holmberg.Schiavone@astrazeneca.com.<br /><searchLink fieldCode="AU" term="%22Schapira+M%22">Schapira M</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, ON, Canada. matthieu.schapira@utoronto.ca.; Department of Pharmacology & Toxicology, University of Toronto, Toronto, ON, Canada. matthieu.schapira@utoronto.ca.
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