CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13.
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| Title: | CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13. |
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| Authors: | Herasymenko O; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Silva M; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Abu-Saleh AAA; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Ahmad A; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Alvarado-Huayhuaz J; Center for Computational Sciences, Universidade Federal do Rio Grande - FURG, Rio Grande 96201-900, Brazil., Arce OEA; Center for Computational Sciences, Universidade Federal do Rio Grande - FURG, Rio Grande 96201-900, Brazil., Armstrong RJ; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Arrowsmith C; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, 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., Bachta KE; Division of Infectious Diseases, Department of Medicine, Northwestern University Feinberg School of Medicine, Chicago, Illinois 60611, United States., Beck H; Bayer AG, Drug Discovery Sciences, Wuppertal, 42096, Germany., Berta D; Department of Physics and Astronomy, University College London, London WC1E 6BS, United Kingdom., Bieniek MK; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Blay V; Department of Microbiology and Environmental Toxicology, University of California Santa Cruz, Santa Cruz, California 95064, United States., Bolotokova A; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Bourne PE; School of Data Science, University of Virginia, Charlottesville, Virginia 22904, United States of America., Breznik M; Computational Molecular Design, Institute of Pharmacy, Freie Universität Berlin, Königin-Luisestr. 2 + 4, Berlin 14195, Germany., Brown PJ; UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States., Campbell ADG; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Carosati E; Department of Chemistry and Pharmaceutical Sciences, University of Trieste, Trieste 34127, Italy., Chau I; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Cole DJ; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Cree B; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Dehaen W; Department of Organic Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, Prague 6 166 28, Czech Republic.; Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, Prague 6 166 28, Czech Republic., Denzinger K; Computational Molecular Design, Institute of Pharmacy, Freie Universität Berlin, Königin-Luisestr. 2 + 4, Berlin 14195, Germany., Dos Santos Machado K; Center for Computational Sciences, Universidade Federal do Rio Grande - FURG, Rio Grande 96201-900, Brazil., Dunn I; Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States., Durai P; Korea Institute of Science and Technology, Seongbuk-gu, Seoul 02792, Republic of Korea., Edfeldt K; Structural Genomics Consortium, Department of Medicine, Karolinska University Hospital and Karolinska Institutet, Stockholm 171 76, Sweden., Edwards A; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, 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., Felfoldi D; Department of Physics and Astronomy, University College London, London WC1E 6BS, United Kingdom., Friston K; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Ghiabi P; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Gibson E; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Günther J; Bayer AG, Drug Discovery Sciences, Berlin 13353, Germany., Gunnarsson A; Structure and Biophysics, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, Mölndal, Gothenburg 431 50, Sweden., Hillisch A; UCB, Monheim am Rhein 40789, Germany., Houston DR; School of Biological Sciences, University of Edinburgh, King's Buildings EH9 3BF, United Kingdom., Jensen JH; Department of Chemistry, University of Copenhagen, Universitetsparken 5, Copenhagen 2100, Denmark., Harding RJ; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto, Ontario M5S 1A8, Canada.; Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, Ontario M5S 3M2, Canada., Harris KS; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Hoffer L; Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada., Hogner A; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Gothenburg 431 50, Sweden., Horton JT; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Houliston S; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2C4, Canada., Hultquist JF; Division of Infectious Diseases, Department of Medicine, Northwestern University Feinberg School of Medicine, Chicago, Illinois 60611, United States.; Center for Pathogen Genomics and Microbial Evolution, Northwestern University Havey Institute for Global Health, Chicago, Illinois 60611, United States of America., Hutchinson A; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Irwin JJ; Pharmaceutical Chemistry, UCSF, 1700 fourth St, San Francisco California 94523, United States., Jukič M; Laboratory of Physical Chemistry and Chemical Thermodynamics, Faculty of Chemistry and Chemical Engineering, University of Maribor, Smetanova ulica 17, Maribor SI-2000, Slovenia.; Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, Glagoljaška ulica 8, Koper SI-6000, Slovenia., Kandwal S; Molecular Design Group, School of Biochemistry and Immunology, Trinity Biomedical Sciences Institute, Trinity College Dublin, 152-160 Pearse St, Dublin 2 D02 R590, Ireland.; 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., Karlova A; Department of Computer Science, University College London, London OX3 7DQ, United Kingdom., Katis VL; Centre for Medicines Discovery, NDM Research Building, University of Oxford, Oxford OX3 7FZ, U.K., Kich RP; Division of Infectious Diseases, Department of Medicine, Northwestern University Feinberg School of Medicine, Chicago, Illinois 60611, United States., Kireev D; Department of Chemistry, University of Missouri, Columbia, Missouri 65211-7600, United States of America., Koes D; Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States., Inniss NL; Department of Microbiology-Immunology, Northwestern University Feinberg School of Medicine, Chicago, Illinois 60611 United States of America., Lessel U; Boehringer Ingelheim Pharma GmbH & Co. KG Birkendorfer Str. 65, Biberach an der Riss 88397, Germany., Liu S; Computational Molecular Design, Institute of Pharmacy, Freie Universität Berlin, Königin-Luisestr. 2 + 4, Berlin 14195, Germany., Loppnau P; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Lu W; Galixir Technologies, Shanghai 200100, China., Martino S; Department of Physics and Astronomy, University College London, London WC1E 6BS, United Kingdom., McGibbon M; Department of Chemistry, University of Copenhagen, Universitetsparken 5, Copenhagen 2100, Denmark., Meiler J; Center for Structural Biology, Vanderbilt University, South Nashville, Nashville, Tennessee 37240-0002, United States of America.; Vanderbilt University, Department of Chemistry, Nashville, Tennessee 37240, United States of America., Mettu A; Department of Chemistry, University of Missouri, Columbia, Missouri 65211-7600, United States of America., Money-Kyrle S; Department of Microbiology and Environmental Toxicology, University of California Santa Cruz, Santa Cruz, California 95064, United States., Moretti R; Center for Structural Biology, Vanderbilt University, South Nashville, Nashville, Tennessee 37240-0002, United States of America.; Vanderbilt University, Department of Chemistry, Nashville, Tennessee 37240, United States of America., Moroz YS; Chemspace, Kyiv 02094, Ukraine., Muvva C; Korea Institute of Science and Technology, Seongbuk-gu, Seoul 02792, Republic of Korea., Newman JA; Centre for Medicines Discovery, NDM Research Building, University of Oxford, Oxford OX3 7FZ, U.K., Obendorf L; Computational Molecular Design, Institute of Pharmacy, Freie Universität Berlin, Königin-Luisestr. 2 + 4, Berlin 14195, Germany., Paige B; Department of Computer Science, University College London, London OX3 7DQ, United Kingdom., Pandit A; Computational Molecular Design, Institute of Pharmacy, Freie Universität Berlin, Königin-Luisestr. 2 + 4, Berlin 14195, Germany., Park K; Korea Institute of Science and Technology, Seongbuk-gu, Seoul 02792, Republic of Korea., Perveen S; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Pirie R; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Poda G; Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, Ontario M5S 3M2, Canada.; Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada., Protopopov M; Chemspace, Kyiv 02094, Ukraine.; Taras Shevchenko National University of Kyiv, Kyiv 01601, Ukraine., Pütter V; Nuvisan ICB GmBH, Berlin 13353, Germany., Ricci F; University of Messina, Messina 98122, Italy., Roper NJ; School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, United Kingdom., Rosta E; Department of Physics and Astronomy, University College London, London WC1E 6BS, United Kingdom., Rzhetskaya M; Division of Infectious Diseases, Department of Medicine, Northwestern University Feinberg School of Medicine, Chicago, Illinois 60611, United States.; Center for Pathogen Genomics and Microbial Evolution, Northwestern University Havey Institute for Global Health, Chicago, Illinois 60611, United States of America., Sabnis Y; UCB, Braine-L'Alleud 1420, Belgium., Satchell KJF; Department of Microbiology-Immunology, Northwestern University Feinberg School of Medicine, Chicago, Illinois 60611 United States of America., Schmitt Kremer F; OmixLab, Universidade Federal de Pelotas, Capão do Leão 96010-610, Brazil., Scott T; Center for Structural Biology, Vanderbilt University, South Nashville, Nashville, Tennessee 37240-0002, United States of America.; Vanderbilt University, Department of Chemistry, Nashville, Tennessee 37240, United States of America., Seitova A; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Steinmann C; Department of Chemistry and Bioscience, Aalborg University, Fredrik Bajers Vej 7H, Aalborg 9220, Denmark., Talagayev V; Computational Molecular Design, Institute of Pharmacy, Freie Universität Berlin, Königin-Luisestr. 2 + 4, Berlin 14195, Germany., Tarkhanova OO; Chemspace, Kyiv 02094, Ukraine., Tatum NJ; Newcastle University Centre for Cancer, Translational and Clinical Research Institute, Newcastle University, Paul O'Gorman Building, Framlington Place, Newcastle upon Tyne NE2 4HH, U.K., Treleaven D; Conscience Medicines Network, Toronto, Ontario M5G 1L7 Canada., Velasque Werhli A; Center for Computational Sciences, Universidade Federal do Rio Grande - FURG, Rio Grande 96201-900, Brazil., Walters WP; Relay Therapeutics, Cambridge, Massachusetts 02141, United States., Wang X; Department of Chemistry, University of Missouri, Columbia, Missouri 65211-7600, United States of America., Wells J; Department of Computer Science, University College London, London OX3 7DQ, United Kingdom., Wells G; Department of Pharmaceutical and Biological Chemistry, University College London, London WC1E 6BT, United Kingdom., Westermaier Y; Boehringer Ingelheim RCV, Dr. Boehringer-Gasse 5-11, Vienna 1121, Austria., Wolber G; Computational Molecular Design, Institute of Pharmacy, Freie Universität Berlin, Königin-Luisestr. 2 + 4, Berlin 14195, Germany., Wortmann L; Boehringer Ingelheim Pharma GmbH & Co. KG Birkendorfer Str. 65, Biberach an der Riss 88397, Germany., Zhang J; Galixir Technologies, Shanghai 200100, China., Zhao Z; School of Data Science, University of Virginia, Charlottesville, Virginia 22904, United States of America., Zheng S; Shanghai Jiao Tong University, Shanghai 200030, China., Schapira M; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, 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] 2025 Jul 14; Vol. 65 (13), pp. 6884-6898. Date of Electronic Publication: 2025 Jun 20. |
| 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 |
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