View in EDS

CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2.

Saved in:
Bibliographic Details
Title: CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2.
Authors: Herasymenko O; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada., Silva M; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada., Correy GJ; Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, California 94158, United States., Abu-Saleh AAA; Department of Chemistry and Biochemistry, University of Windsor, 401 Sunset Avenue, Windsor, Ontario N9B 3P4, Canada.; Binary Star Research Services, LaSalle, Ontario N9J 3X8, Canada., Ackloo S; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada., Arrowsmith C; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.; Department of Medical Biophysics, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2C4, Canada., Ashworth A; Helen Diller Family Comprehensive Cancer Center, University of California, San Francisco, San Francisco, California 94143, United States., Ban F; Vancouver Prostate Centre, 2660 Oak Street, Vancouver, British Columbia V6H3Z6, Canada., Beck H; Bayer AG, Drug Discovery Sciences, Wuppertal 42113, Germany., Bishop KP; Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada.; QuAccel, Toronto, Ontario M4M 1L8, Canada., Bohórquez HJ; Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada.; QuAccel, Toronto, Ontario M4M 1L8, Canada., Bolotokova A; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada., Breznik M; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany., Chau I; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada., Chen Y; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany., Cherkasov A; University of British Columbia, Vancouver, British Columbia V6H 3Z6, Canada., Dehaen W; CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, 16 628 Prague 6, Czech Republic.; Department of Organic Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, 16 628 Prague 6, Czech Republic., Della Corte D; Department of Physics and Astronomy, Brigham Young University, Provo 84602, Utah., Denzinger K; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany., Doering NP; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany., Edfeldt K; Structural Genomics Consortium, Department of Medicine, Karolinska University Hospital and Karolinska Institutet, Stockholm 171 76, Sweden., Edwards A; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada., Fayne D; DCU Life Sciences Institute, Dublin City University, Dublin D09 DXA0, Ireland.; Molecular Design Group, School of Chemical Sciences, Dublin City University, Glasnevin, Dublin D09 V209, Ireland., Gentile F; Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada.; Ottawa Institute of Systems Biology, Ottawa, Ontario K1H 8M5, Canada., Gibson E; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada., Gokdemir O; University of Chicago, Chicago, Illinois 60637, United States.; Argonne National Laboratory, Lemont, Illinois 60439, United States., Gunnarsson A; Protein, Structure and Biophysics, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca, Gothenburg 43150, Sweden., Günther J; Bayer AG, Drug Discovery Sciences, Berlin 13353, Germany., Irwin JJ; Department of Pharmaceutical Chemistry, University of California San Francisco, 1700 Fourth St, San Francisco, California 94158-2330, United States., Jensen JH; Department of Chemistry, University of Copenhagen, 1353 Copenhagen, Denmark., Harding RJ; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2C4, Canada.; Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, Ontario M5S 3M2, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto, Ontario M5S 1A8, Canada., Hillisch A; UCB BioSciences GmbH, Rolf-Schwarz-Schütte-Platz 1, 40789 Monheim am Rhein, Germany., Hoffer L; Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada.; QuAccel, Toronto, Ontario M4M 1L8, Canada., Hogner A; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Gothenburg 43150, Sweden., Hutchinson A; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada., Kandwal S; DCU Life Sciences Institute, Dublin City University, Dublin D09 DXA0, Ireland.; Molecular Design Group, School of Chemical Sciences, Dublin City University, Glasnevin, Dublin D09 V209, Ireland.; Molecular Design Group, School of Biochemistry and Immunology, Trinity Biomedical Sciences Institute, Trinity College Dublin, 152-160 Pearse St, Dublin 2 D02 R590, Ireland.; Trinity Biomedical Sciences Institute, School of Biochemistry and Immunology, Trinity College Dublin, 152-160 Pearse Street, Dublin 2 D02 R590, Ireland., Karlova A; Department of Computer Science, University College London, London WC1E 6BT, U.K., Koirala K; Eshelman School of Pharmacy, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States., Kotelnikov S; Stony Brook University, Department of Applied Mathematics & Statistics, Stony Brook, New York 11794-3600, United States., Kozakov D; Stony Brook University, Department of Applied Mathematics & Statistics, Stony Brook, New York 11794-3600, United States., Lee J; Department of Molecular Medicine and Biopharmaceutical Sciences, Seoul National University, 08826 Seoul, South Korea.; College of Pharmacy, Seoul National University, 08826 Seoul, South Korea.; Arontier Co., 06784 Seoul, South Korea., Lee S; College of Pharmacy, Seoul National University, 08826 Seoul, South Korea., Lessel U; Boehringer Ingelheim Pharma GmbH & Co., KG, Birkendorfer Str. 65, 88397 Biberach an der Riss, Germany., Liu S; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany., Liu X; University of Chicago, Chicago, Illinois 60637, United States.; Argonne National Laboratory, Lemont, Illinois 60439, United States., Loppnau P; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada., Meiler J; Institute for Drug Discovery, Faculty of Medicine, Faculty of Mathematics and Informatics, Faculty of Chemistry and Mineralogy, University Leipzig, Leipzig 04109, Germany.; Center for Scalable Data Analytics and Artificial Intelligence ScaDS.AI Dresden/Leipzig and School of Embedded Composite Artificial Intelligence SECAI, Dresden/Leipzig 01062, Germany.; Department of Chemistry, Department of Pharmacology, Center for Structural Biology, Institute of Chemical Biology, Center for Applied Artificial Intelligence in Protein Dynamics, Vanderbilt University, Nashville, Tennessee 37240-0002, United States., Moretti R; Department of Chemistry, Center for Structural Biology, Vanderbilt University, South Nashville, Nashville, Tennessee 37240-0002, United States., Moroz YS; Chemspace, Kyiv 02094, Ukraine., Muvva C; Center for Natural Product Systems Biology, Korea Institute of Science and Technology, Gangneung 25451, Republic of Korea., Oprea TI; Experts System Inc.,12730 High Bluff Drive, Suite 100, San Diego, California 92130, United States., Paige B; AI Centre, Department of Computer Science, University College London, London WC1E 6BT, U.K., Pandit A; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany.; School of Pharmacy and Technology Management, SVKM's Narsee Monjee Institute of Management Studies (NMIMS) Deemed-to-be-University, Indore, Madhya Pradesh 453112, India., Park K; Center for Natural Product Systems Biology, Korea Institute of Science and Technology, Gangneung 25451, Republic of Korea., Poda G; Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada.; QuAccel, Toronto, Ontario M4M 1L8, Canada.; Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, Ontario M5S 3M2, Canada., Protopopov MV; Chemspace, Kyiv 02094, Ukraine., Pütter V; Nuvisan ICB GmbH, Berlin 13353, Germany., Ravichandran R; Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada., Rognan D; Laboratoire d'Innovation Thérapeutique, UMR7200 CNRS-Université de Strasbourg, 67400 Illkirch, France., Rosta E; Department of Physics and Astronomy, University College London, London WC1E 6BT, U.K., Sabnis Y; UCB Pharma, Braine-L'Alleud 1420, Belgium., Scott T; Department of Chemistry, Center for Structural Biology, Vanderbilt University, South Nashville, Nashville, Tennessee 37240-0002, United States., Seitova A; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada., Sharma P; Department of Chemistry and Biochemistry, University of Windsor, 401 Sunset Avenue, Windsor, Ontario N9B 3P4, Canada.; Binary Star Research Services, LaSalle, Ontario N9J 3X8, Canada., Sindt F; Laboratoire d'Innovation Thérapeutique, UMR7200 CNRS-Université de Strasbourg, 67400 Illkirch, France., Song M; Institute of Health and Medicine, Hefei Comprehensive National Science Center, Hefei, Anhui 230000, China., Steinmann C; Department of Chemistry and Bioscience, Aalborg University, Fredrik Bajers Vej 7H, Aalborg, DK-9220, Denmark., Stevens R; University of Chicago, Chicago, Illinois 60637, United States.; Argonne National Laboratory, Lemont, Illinois 60439, United States., Talagayev V; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany., Tararina VV; Taras Shevchenko National University of Kyiv, Kyiv 01033, Ukraine., Tarkhanova O; Center for Scalable Data Analytics and Artificial Intelligence ScaDS.AI Dresden/Leipzig and School of Embedded Composite Artificial Intelligence SECAI, Dresden/Leipzig 01062, Germany., Tingey D; Department of Physics and Astronomy, Brigham Young University, Provo 84602, Utah., Trant JF; Department of Chemistry and Biochemistry, University of Windsor, 401 Sunset Avenue, Windsor, Ontario N9B 3P4, Canada.; Binary Star Research Services, LaSalle, Ontario N9J 3X8, Canada.; WE-SPARK Health Institute, 401 Sunset Avenue, Windsor, Ontario N9B 3P4, Canada., Treleaven D; Conscience Medicines Network, Toronto, Ontario M5G 1L7, Canada., Tropsha A; Eshelman School of Pharmacy, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States., Walters P; Relay Therapeutics, Cambridge, Massachusetts 02141, United States., Wells J; Department of Computer Science, University College London, London WC1E 6BT, U.K., Westermaier Y; Boehringer Ingelheim RCV, Dr. Boehringer-Gasse 5-11, 1121 Vienna, Austria., Wolber G; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany., Wortmann L; Boehringer Ingelheim Pharma GmbH & Co., KG, Birkendorfer Str. 65, Biberach an der Riss 88397, Germany., Zheng S; Shanghai Jiao Tong University, Shanghai 200030, China., Fraser JS; Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, California 94158, United States., Schapira M; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2C4, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto, Ontario M5S 1A8, Canada.
Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 Feb 09; Vol. 66 (3), pp. 1566-1581. Date of Electronic Publication: 2026 Jan 21.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE
Database: MEDLINE Ultimate
FullText Text:
  Availability: 0
Header DbId: mdl
DbLabel: MEDLINE Ultimate
An: 41565251
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AU" term="%22Herasymenko+O%22">Herasymenko O</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Silva+M%22">Silva M</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Correy+GJ%22">Correy GJ</searchLink>; Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, California 94158, United States.<br /><searchLink fieldCode="AU" term="%22Abu-Saleh+AAA%22">Abu-Saleh AAA</searchLink>; Department of Chemistry and Biochemistry, University of Windsor, 401 Sunset Avenue, Windsor, Ontario N9B 3P4, Canada.; Binary Star Research Services, LaSalle, Ontario N9J 3X8, Canada.<br /><searchLink fieldCode="AU" term="%22Ackloo+S%22">Ackloo S</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Arrowsmith+C%22">Arrowsmith C</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.; Department of Medical Biophysics, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Ashworth+A%22">Ashworth A</searchLink>; Helen Diller Family Comprehensive Cancer Center, University of California, San Francisco, San Francisco, California 94143, United States.<br /><searchLink fieldCode="AU" term="%22Ban+F%22">Ban F</searchLink>; Vancouver Prostate Centre, 2660 Oak Street, Vancouver, British Columbia V6H3Z6, Canada.<br /><searchLink fieldCode="AU" term="%22Beck+H%22">Beck H</searchLink>; Bayer AG, Drug Discovery Sciences, Wuppertal 42113, Germany.<br /><searchLink fieldCode="AU" term="%22Bishop+KP%22">Bishop KP</searchLink>; Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada.; QuAccel, Toronto, Ontario M4M 1L8, Canada.<br /><searchLink fieldCode="AU" term="%22Bohórquez+HJ%22">Bohórquez HJ</searchLink>; Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada.; QuAccel, Toronto, Ontario M4M 1L8, Canada.<br /><searchLink fieldCode="AU" term="%22Bolotokova+A%22">Bolotokova A</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Breznik+M%22">Breznik M</searchLink>; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany.<br /><searchLink fieldCode="AU" term="%22Chau+I%22">Chau I</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Chen+Y%22">Chen Y</searchLink>; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany.<br /><searchLink fieldCode="AU" term="%22Cherkasov+A%22">Cherkasov A</searchLink>; University of British Columbia, Vancouver, British Columbia V6H 3Z6, Canada.<br /><searchLink fieldCode="AU" term="%22Dehaen+W%22">Dehaen W</searchLink>; CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, 16 628 Prague 6, Czech Republic.; Department of Organic Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, 16 628 Prague 6, Czech Republic.<br /><searchLink fieldCode="AU" term="%22Della+Corte+D%22">Della Corte D</searchLink>; Department of Physics and Astronomy, Brigham Young University, Provo 84602, Utah.<br /><searchLink fieldCode="AU" term="%22Denzinger+K%22">Denzinger K</searchLink>; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany.<br /><searchLink fieldCode="AU" term="%22Doering+NP%22">Doering NP</searchLink>; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany.<br /><searchLink fieldCode="AU" term="%22Edfeldt+K%22">Edfeldt K</searchLink>; Structural Genomics Consortium, Department of Medicine, Karolinska University Hospital and Karolinska Institutet, Stockholm 171 76, Sweden.<br /><searchLink fieldCode="AU" term="%22Edwards+A%22">Edwards A</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Fayne+D%22">Fayne D</searchLink>; DCU Life Sciences Institute, Dublin City University, Dublin D09 DXA0, Ireland.; Molecular Design Group, School of Chemical Sciences, Dublin City University, Glasnevin, Dublin D09 V209, Ireland.<br /><searchLink fieldCode="AU" term="%22Gentile+F%22">Gentile F</searchLink>; Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada.; Ottawa Institute of Systems Biology, Ottawa, Ontario K1H 8M5, Canada.<br /><searchLink fieldCode="AU" term="%22Gibson+E%22">Gibson E</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Gokdemir+O%22">Gokdemir O</searchLink>; University of Chicago, Chicago, Illinois 60637, United States.; Argonne National Laboratory, Lemont, Illinois 60439, United States.<br /><searchLink fieldCode="AU" term="%22Gunnarsson+A%22">Gunnarsson A</searchLink>; Protein, Structure and Biophysics, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca, Gothenburg 43150, Sweden.<br /><searchLink fieldCode="AU" term="%22Günther+J%22">Günther J</searchLink>; Bayer AG, Drug Discovery Sciences, Berlin 13353, Germany.<br /><searchLink fieldCode="AU" term="%22Irwin+JJ%22">Irwin JJ</searchLink>; Department of Pharmaceutical Chemistry, University of California San Francisco, 1700 Fourth St, San Francisco, California 94158-2330, United States.<br /><searchLink fieldCode="AU" term="%22Jensen+JH%22">Jensen JH</searchLink>; Department of Chemistry, University of Copenhagen, 1353 Copenhagen, Denmark.<br /><searchLink fieldCode="AU" term="%22Harding+RJ%22">Harding RJ</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2C4, Canada.; Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, Ontario M5S 3M2, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto, Ontario M5S 1A8, Canada.<br /><searchLink fieldCode="AU" term="%22Hillisch+A%22">Hillisch A</searchLink>; UCB BioSciences GmbH, Rolf-Schwarz-Schütte-Platz 1, 40789 Monheim am Rhein, Germany.<br /><searchLink fieldCode="AU" term="%22Hoffer+L%22">Hoffer L</searchLink>; Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada.; QuAccel, Toronto, Ontario M4M 1L8, Canada.<br /><searchLink fieldCode="AU" term="%22Hogner+A%22">Hogner A</searchLink>; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Gothenburg 43150, Sweden.<br /><searchLink fieldCode="AU" term="%22Hutchinson+A%22">Hutchinson A</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Kandwal+S%22">Kandwal S</searchLink>; DCU Life Sciences Institute, Dublin City University, Dublin D09 DXA0, Ireland.; Molecular Design Group, School of Chemical Sciences, Dublin City University, Glasnevin, Dublin D09 V209, Ireland.; Molecular Design Group, School of Biochemistry and Immunology, Trinity Biomedical Sciences Institute, Trinity College Dublin, 152-160 Pearse St, Dublin 2 D02 R590, Ireland.; Trinity Biomedical Sciences Institute, School of Biochemistry and Immunology, Trinity College Dublin, 152-160 Pearse Street, Dublin 2 D02 R590, Ireland.<br /><searchLink fieldCode="AU" term="%22Karlova+A%22">Karlova A</searchLink>; Department of Computer Science, University College London, London WC1E 6BT, U.K.<br /><searchLink fieldCode="AU" term="%22Koirala+K%22">Koirala K</searchLink>; Eshelman School of Pharmacy, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.<br /><searchLink fieldCode="AU" term="%22Kotelnikov+S%22">Kotelnikov S</searchLink>; Stony Brook University, Department of Applied Mathematics & Statistics, Stony Brook, New York 11794-3600, United States.<br /><searchLink fieldCode="AU" term="%22Kozakov+D%22">Kozakov D</searchLink>; Stony Brook University, Department of Applied Mathematics & Statistics, Stony Brook, New York 11794-3600, United States.<br /><searchLink fieldCode="AU" term="%22Lee+J%22">Lee J</searchLink>; Department of Molecular Medicine and Biopharmaceutical Sciences, Seoul National University, 08826 Seoul, South Korea.; College of Pharmacy, Seoul National University, 08826 Seoul, South Korea.; Arontier Co., 06784 Seoul, South Korea.<br /><searchLink fieldCode="AU" term="%22Lee+S%22">Lee S</searchLink>; College of Pharmacy, Seoul National University, 08826 Seoul, South Korea.<br /><searchLink fieldCode="AU" term="%22Lessel+U%22">Lessel U</searchLink>; Boehringer Ingelheim Pharma GmbH & Co., KG, Birkendorfer Str. 65, 88397 Biberach an der Riss, Germany.<br /><searchLink fieldCode="AU" term="%22Liu+S%22">Liu S</searchLink>; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany.<br /><searchLink fieldCode="AU" term="%22Liu+X%22">Liu X</searchLink>; University of Chicago, Chicago, Illinois 60637, United States.; Argonne National Laboratory, Lemont, Illinois 60439, United States.<br /><searchLink fieldCode="AU" term="%22Loppnau+P%22">Loppnau P</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Meiler+J%22">Meiler J</searchLink>; Institute for Drug Discovery, Faculty of Medicine, Faculty of Mathematics and Informatics, Faculty of Chemistry and Mineralogy, University Leipzig, Leipzig 04109, Germany.; Center for Scalable Data Analytics and Artificial Intelligence ScaDS.AI Dresden/Leipzig and School of Embedded Composite Artificial Intelligence SECAI, Dresden/Leipzig 01062, Germany.; Department of Chemistry, Department of Pharmacology, Center for Structural Biology, Institute of Chemical Biology, Center for Applied Artificial Intelligence in Protein Dynamics, Vanderbilt University, Nashville, Tennessee 37240-0002, United States.<br /><searchLink fieldCode="AU" term="%22Moretti+R%22">Moretti R</searchLink>; Department of Chemistry, Center for Structural Biology, Vanderbilt University, South Nashville, Nashville, Tennessee 37240-0002, United States.<br /><searchLink fieldCode="AU" term="%22Moroz+YS%22">Moroz YS</searchLink>; Chemspace, Kyiv 02094, Ukraine.<br /><searchLink fieldCode="AU" term="%22Muvva+C%22">Muvva C</searchLink>; Center for Natural Product Systems Biology, Korea Institute of Science and Technology, Gangneung 25451, Republic of Korea.<br /><searchLink fieldCode="AU" term="%22Oprea+TI%22">Oprea TI</searchLink>; Experts System Inc.,12730 High Bluff Drive, Suite 100, San Diego, California 92130, United States.<br /><searchLink fieldCode="AU" term="%22Paige+B%22">Paige B</searchLink>; AI Centre, Department of Computer Science, University College London, London WC1E 6BT, U.K.<br /><searchLink fieldCode="AU" term="%22Pandit+A%22">Pandit A</searchLink>; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany.; School of Pharmacy and Technology Management, SVKM's Narsee Monjee Institute of Management Studies (NMIMS) Deemed-to-be-University, Indore, Madhya Pradesh 453112, India.<br /><searchLink fieldCode="AU" term="%22Park+K%22">Park K</searchLink>; Center for Natural Product Systems Biology, Korea Institute of Science and Technology, Gangneung 25451, Republic of Korea.<br /><searchLink fieldCode="AU" term="%22Poda+G%22">Poda G</searchLink>; Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada.; QuAccel, Toronto, Ontario M4M 1L8, Canada.; Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, Ontario M5S 3M2, Canada.<br /><searchLink fieldCode="AU" term="%22Protopopov+MV%22">Protopopov MV</searchLink>; Chemspace, Kyiv 02094, Ukraine.<br /><searchLink fieldCode="AU" term="%22Pütter+V%22">Pütter V</searchLink>; Nuvisan ICB GmbH, Berlin 13353, Germany.<br /><searchLink fieldCode="AU" term="%22Ravichandran+R%22">Ravichandran R</searchLink>; Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada.<br /><searchLink fieldCode="AU" term="%22Rognan+D%22">Rognan D</searchLink>; Laboratoire d'Innovation Thérapeutique, UMR7200 CNRS-Université de Strasbourg, 67400 Illkirch, France.<br /><searchLink fieldCode="AU" term="%22Rosta+E%22">Rosta E</searchLink>; Department of Physics and Astronomy, University College London, London WC1E 6BT, U.K.<br /><searchLink fieldCode="AU" term="%22Sabnis+Y%22">Sabnis Y</searchLink>; UCB Pharma, Braine-L'Alleud 1420, Belgium.<br /><searchLink fieldCode="AU" term="%22Scott+T%22">Scott T</searchLink>; Department of Chemistry, Center for Structural Biology, Vanderbilt University, South Nashville, Nashville, Tennessee 37240-0002, United States.<br /><searchLink fieldCode="AU" term="%22Seitova+A%22">Seitova A</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.<br /><searchLink fieldCode="AU" term="%22Sharma+P%22">Sharma P</searchLink>; Department of Chemistry and Biochemistry, University of Windsor, 401 Sunset Avenue, Windsor, Ontario N9B 3P4, Canada.; Binary Star Research Services, LaSalle, Ontario N9J 3X8, Canada.<br /><searchLink fieldCode="AU" term="%22Sindt+F%22">Sindt F</searchLink>; Laboratoire d'Innovation Thérapeutique, UMR7200 CNRS-Université de Strasbourg, 67400 Illkirch, France.<br /><searchLink fieldCode="AU" term="%22Song+M%22">Song M</searchLink>; Institute of Health and Medicine, Hefei Comprehensive National Science Center, Hefei, Anhui 230000, China.<br /><searchLink fieldCode="AU" term="%22Steinmann+C%22">Steinmann C</searchLink>; Department of Chemistry and Bioscience, Aalborg University, Fredrik Bajers Vej 7H, Aalborg, DK-9220, Denmark.<br /><searchLink fieldCode="AU" term="%22Stevens+R%22">Stevens R</searchLink>; University of Chicago, Chicago, Illinois 60637, United States.; Argonne National Laboratory, Lemont, Illinois 60439, United States.<br /><searchLink fieldCode="AU" term="%22Talagayev+V%22">Talagayev V</searchLink>; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany.<br /><searchLink fieldCode="AU" term="%22Tararina+VV%22">Tararina VV</searchLink>; Taras Shevchenko National University of Kyiv, Kyiv 01033, Ukraine.<br /><searchLink fieldCode="AU" term="%22Tarkhanova+O%22">Tarkhanova O</searchLink>; Center for Scalable Data Analytics and Artificial Intelligence ScaDS.AI Dresden/Leipzig and School of Embedded Composite Artificial Intelligence SECAI, Dresden/Leipzig 01062, Germany.<br /><searchLink fieldCode="AU" term="%22Tingey+D%22">Tingey D</searchLink>; Department of Physics and Astronomy, Brigham Young University, Provo 84602, Utah.<br /><searchLink fieldCode="AU" term="%22Trant+JF%22">Trant JF</searchLink>; Department of Chemistry and Biochemistry, University of Windsor, 401 Sunset Avenue, Windsor, Ontario N9B 3P4, Canada.; Binary Star Research Services, LaSalle, Ontario N9J 3X8, Canada.; WE-SPARK Health Institute, 401 Sunset Avenue, Windsor, Ontario N9B 3P4, Canada.<br /><searchLink fieldCode="AU" term="%22Treleaven+D%22">Treleaven D</searchLink>; Conscience Medicines Network, Toronto, Ontario M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Tropsha+A%22">Tropsha A</searchLink>; Eshelman School of Pharmacy, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.<br /><searchLink fieldCode="AU" term="%22Walters+P%22">Walters P</searchLink>; Relay Therapeutics, Cambridge, Massachusetts 02141, United States.<br /><searchLink fieldCode="AU" term="%22Wells+J%22">Wells J</searchLink>; Department of Computer Science, University College London, London WC1E 6BT, U.K.<br /><searchLink fieldCode="AU" term="%22Westermaier+Y%22">Westermaier Y</searchLink>; Boehringer Ingelheim RCV, Dr. Boehringer-Gasse 5-11, 1121 Vienna, Austria.<br /><searchLink fieldCode="AU" term="%22Wolber+G%22">Wolber G</searchLink>; Molecular Design Group, Institute of Pharmacy, Department of Biology, Chemistry & Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2+4, Berlin 14195, Germany.<br /><searchLink fieldCode="AU" term="%22Wortmann+L%22">Wortmann L</searchLink>; Boehringer Ingelheim Pharma GmbH & Co., KG, Birkendorfer Str. 65, Biberach an der Riss 88397, Germany.<br /><searchLink fieldCode="AU" term="%22Zheng+S%22">Zheng S</searchLink>; Shanghai Jiao Tong University, Shanghai 200030, China.<br /><searchLink fieldCode="AU" term="%22Fraser+JS%22">Fraser JS</searchLink>; Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, California 94158, United States.<br /><searchLink fieldCode="AU" term="%22Schapira+M%22">Schapira M</searchLink>; Structural Genomics Consortium, University Health Network, Toronto, Ontario M5G 2C4, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2C4, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto, Ontario M5S 1A8, Canada.
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22101230060%22">Journal of chemical information and modeling</searchLink> [J Chem Inf Model] 2026 Feb 09; Vol. 66 (3), pp. 1566-1581. <i>Date of Electronic Publication: </i>2026 Jan 21.
– Name: TypePub
  Label: Publication Type
  Group: TypPub
  Data: Journal Article
– Name: TitleSource
  Label: Journal Info
  Group: Src
  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101230060 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-960X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499596%22">15499596 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Inf Model <i>Subsets: </i>MEDLINE
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=41565251
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1021/acs.jcim.5c02441
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        StartPage: 1566
    Titles:
      – TitleFull: CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Herasymenko O
      – PersonEntity:
          Name:
            NameFull: Silva M
      – PersonEntity:
          Name:
            NameFull: Correy GJ
      – PersonEntity:
          Name:
            NameFull: Abu-Saleh AAA
      – PersonEntity:
          Name:
            NameFull: Ackloo S
      – PersonEntity:
          Name:
            NameFull: Arrowsmith C
      – PersonEntity:
          Name:
            NameFull: Ashworth A
      – PersonEntity:
          Name:
            NameFull: Ban F
      – PersonEntity:
          Name:
            NameFull: Beck H
      – PersonEntity:
          Name:
            NameFull: Bishop KP
      – PersonEntity:
          Name:
            NameFull: Bohórquez HJ
      – PersonEntity:
          Name:
            NameFull: Bolotokova A
      – PersonEntity:
          Name:
            NameFull: Breznik M
      – PersonEntity:
          Name:
            NameFull: Chau I
      – PersonEntity:
          Name:
            NameFull: Chen Y
      – PersonEntity:
          Name:
            NameFull: Cherkasov A
      – PersonEntity:
          Name:
            NameFull: Dehaen W
      – PersonEntity:
          Name:
            NameFull: Della Corte D
      – PersonEntity:
          Name:
            NameFull: Denzinger K
      – PersonEntity:
          Name:
            NameFull: Doering NP
      – PersonEntity:
          Name:
            NameFull: Edfeldt K
      – PersonEntity:
          Name:
            NameFull: Edwards A
      – PersonEntity:
          Name:
            NameFull: Fayne D
      – PersonEntity:
          Name:
            NameFull: Gentile F
      – PersonEntity:
          Name:
            NameFull: Gibson E
      – PersonEntity:
          Name:
            NameFull: Gokdemir O
      – PersonEntity:
          Name:
            NameFull: Gunnarsson A
      – PersonEntity:
          Name:
            NameFull: Günther J
      – PersonEntity:
          Name:
            NameFull: Irwin JJ
      – PersonEntity:
          Name:
            NameFull: Jensen JH
      – PersonEntity:
          Name:
            NameFull: Harding RJ
      – PersonEntity:
          Name:
            NameFull: Hillisch A
      – PersonEntity:
          Name:
            NameFull: Hoffer L
      – PersonEntity:
          Name:
            NameFull: Hogner A
      – PersonEntity:
          Name:
            NameFull: Hutchinson A
      – PersonEntity:
          Name:
            NameFull: Kandwal S
      – PersonEntity:
          Name:
            NameFull: Karlova A
      – PersonEntity:
          Name:
            NameFull: Koirala K
      – PersonEntity:
          Name:
            NameFull: Kotelnikov S
      – PersonEntity:
          Name:
            NameFull: Kozakov D
      – PersonEntity:
          Name:
            NameFull: Lee J
      – PersonEntity:
          Name:
            NameFull: Lee S
      – PersonEntity:
          Name:
            NameFull: Lessel U
      – PersonEntity:
          Name:
            NameFull: Liu S
      – PersonEntity:
          Name:
            NameFull: Liu X
      – PersonEntity:
          Name:
            NameFull: Loppnau P
      – PersonEntity:
          Name:
            NameFull: Meiler J
      – PersonEntity:
          Name:
            NameFull: Moretti R
      – PersonEntity:
          Name:
            NameFull: Moroz YS
      – PersonEntity:
          Name:
            NameFull: Muvva C
      – PersonEntity:
          Name:
            NameFull: Oprea TI
      – PersonEntity:
          Name:
            NameFull: Paige B
      – PersonEntity:
          Name:
            NameFull: Pandit A
      – PersonEntity:
          Name:
            NameFull: Park K
      – PersonEntity:
          Name:
            NameFull: Poda G
      – PersonEntity:
          Name:
            NameFull: Protopopov MV
      – PersonEntity:
          Name:
            NameFull: Pütter V
      – PersonEntity:
          Name:
            NameFull: Ravichandran R
      – PersonEntity:
          Name:
            NameFull: Rognan D
      – PersonEntity:
          Name:
            NameFull: Rosta E
      – PersonEntity:
          Name:
            NameFull: Sabnis Y
      – PersonEntity:
          Name:
            NameFull: Scott T
      – PersonEntity:
          Name:
            NameFull: Seitova A
      – PersonEntity:
          Name:
            NameFull: Sharma P
      – PersonEntity:
          Name:
            NameFull: Sindt F
      – PersonEntity:
          Name:
            NameFull: Song M
      – PersonEntity:
          Name:
            NameFull: Steinmann C
      – PersonEntity:
          Name:
            NameFull: Stevens R
      – PersonEntity:
          Name:
            NameFull: Talagayev V
      – PersonEntity:
          Name:
            NameFull: Tararina VV
      – PersonEntity:
          Name:
            NameFull: Tarkhanova O
      – PersonEntity:
          Name:
            NameFull: Tingey D
      – PersonEntity:
          Name:
            NameFull: Trant JF
      – PersonEntity:
          Name:
            NameFull: Treleaven D
      – PersonEntity:
          Name:
            NameFull: Tropsha A
      – PersonEntity:
          Name:
            NameFull: Walters P
      – PersonEntity:
          Name:
            NameFull: Wells J
      – PersonEntity:
          Name:
            NameFull: Westermaier Y
      – PersonEntity:
          Name:
            NameFull: Wolber G
      – PersonEntity:
          Name:
            NameFull: Wortmann L
      – PersonEntity:
          Name:
            NameFull: Zheng S
      – PersonEntity:
          Name:
            NameFull: Fraser JS
      – PersonEntity:
          Name:
            NameFull: Schapira M
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 09
              M: 02
              Text: 2026 Feb 09
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-electronic
              Value: 1549-960X
          Numbering:
            – Type: volume
              Value: 66
            – Type: issue
              Value: 3
          Titles:
            – TitleFull: Journal of chemical information and modeling
              Type: main
ResultId 1