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Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.

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Title: Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Authors: Fink EA; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA.; Graduate Program in Biophysics, University of California-San Francisco, San Francisco, California, USA., Bardine C; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA.; Graduate Program in Chemistry and Chemical Biology, University of California-San Francisco, San Francisco, California, USA., Gahbauer S; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Singh I; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Detomasi TC; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., White K; Department of Microbiology, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; Global Health and Emerging Pathogens Institute, Icahn School of Medicine at Mount Sinai, New York, New York, USA., Gu S; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Wan X; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Chen J; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Ary B; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Glenn I; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., O'Connell J; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., O'Donnell H; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Fajtová P; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California-San Diego, San Diego, California, USA., Lyu J; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Vigneron S; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Young NJ; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Kondratov IS; Enamine Ltd., Kyïv, Ukraine.; V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Sciences of Ukraine, Kyïv, Ukraine., Alisoltani A; Division of Infectious Diseases, Center for Pathogen Genomics and Microbial Evolution, Feinberg School of Medicine, Northwestern University, Chicago, Illinois, USA., Simons LM; Division of Infectious Diseases, Center for Pathogen Genomics and Microbial Evolution, Feinberg School of Medicine, Northwestern University, Chicago, Illinois, USA., Lorenzo-Redondo R; Division of Infectious Diseases, Center for Pathogen Genomics and Microbial Evolution, Feinberg School of Medicine, Northwestern University, Chicago, Illinois, USA., Ozer EA; Division of Infectious Diseases, Center for Pathogen Genomics and Microbial Evolution, Feinberg School of Medicine, Northwestern University, Chicago, Illinois, USA., Hultquist JF; Division of Infectious Diseases, Center for Pathogen Genomics and Microbial Evolution, Feinberg School of Medicine, Northwestern University, Chicago, Illinois, USA., O'Donoghue AJ; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California-San Diego, San Diego, California, USA., Moroz YS; National Taras Shevchenko University of Kyïv, Kyïv, Ukraine.; Chemspace LLC, Kyïv, Ukraine., Taunton J; Department of Cellular and Molecular Pharmacology, University of California-San Francisco, San Francisco, California, USA., Renslo AR; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., Irwin JJ; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA., García-Sastre A; Department of Microbiology, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; Global Health and Emerging Pathogens Institute, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; Department of Medicine, Division of Infectious Diseases, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; Tisch Cancer Institute, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; Department of Pathology, Molecular and Cell-Based Medicine, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; QBI COVID-19 Research Group (QCRG), San Francisco, California, USA., Shoichet BK; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA.; QBI COVID-19 Research Group (QCRG), San Francisco, California, USA., Craik CS; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA.; QBI COVID-19 Research Group (QCRG), San Francisco, California, USA.
Source: Protein science : a publication of the Protein Society [Protein Sci] 2023 Aug; Vol. 32 (8), pp. e4712.
Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Cold Spring Harbor Laboratory Press Country of Publication: United States NLM ID: 9211750 Publication Model: Print Cited Medium: Internet ISSN: 1469-896X (Electronic) Linking ISSN: 09618368 NLM ISO Abbreviation: Protein Sci Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
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Kukhar Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Sciences of Ukraine, Kyïv, Ukraine.<br /><searchLink fieldCode="AU" term="%22Alisoltani+A%22">Alisoltani A</searchLink>; Division of Infectious Diseases, Center for Pathogen Genomics and Microbial Evolution, Feinberg School of Medicine, Northwestern University, Chicago, Illinois, USA.<br /><searchLink fieldCode="AU" term="%22Simons+LM%22">Simons LM</searchLink>; Division of Infectious Diseases, Center for Pathogen Genomics and Microbial Evolution, Feinberg School of Medicine, Northwestern University, Chicago, Illinois, USA.<br /><searchLink fieldCode="AU" term="%22Lorenzo-Redondo+R%22">Lorenzo-Redondo R</searchLink>; Division of Infectious Diseases, Center for Pathogen Genomics and Microbial Evolution, Feinberg School of Medicine, Northwestern University, Chicago, Illinois, USA.<br /><searchLink fieldCode="AU" term="%22Ozer+EA%22">Ozer EA</searchLink>; Division of Infectious Diseases, Center for Pathogen Genomics and Microbial Evolution, Feinberg School of Medicine, Northwestern University, Chicago, Illinois, USA.<br /><searchLink fieldCode="AU" term="%22Hultquist+JF%22">Hultquist JF</searchLink>; Division of Infectious Diseases, Center for Pathogen Genomics and Microbial Evolution, Feinberg School of Medicine, Northwestern University, Chicago, Illinois, USA.<br /><searchLink fieldCode="AU" term="%22O'Donoghue+AJ%22">O'Donoghue AJ</searchLink>; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California-San Diego, San Diego, California, USA.<br /><searchLink fieldCode="AU" term="%22Moroz+YS%22">Moroz YS</searchLink>; National Taras Shevchenko University of Kyïv, Kyïv, Ukraine.; Chemspace LLC, Kyïv, Ukraine.<br /><searchLink fieldCode="AU" term="%22Taunton+J%22">Taunton J</searchLink>; Department of Cellular and Molecular Pharmacology, University of California-San Francisco, San Francisco, California, USA.<br /><searchLink fieldCode="AU" term="%22Renslo+AR%22">Renslo AR</searchLink>; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA.<br /><searchLink fieldCode="AU" term="%22Irwin+JJ%22">Irwin JJ</searchLink>; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA.<br /><searchLink fieldCode="AU" term="%22García-Sastre+A%22">García-Sastre A</searchLink>; Department of Microbiology, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; Global Health and Emerging Pathogens Institute, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; Department of Medicine, Division of Infectious Diseases, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; Tisch Cancer Institute, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; Department of Pathology, Molecular and Cell-Based Medicine, Icahn School of Medicine at Mount Sinai, New York, New York, USA.; QBI COVID-19 Research Group (QCRG), San Francisco, California, USA.<br /><searchLink fieldCode="AU" term="%22Shoichet+BK%22">Shoichet BK</searchLink>; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA.; QBI COVID-19 Research Group (QCRG), San Francisco, California, USA.<br /><searchLink fieldCode="AU" term="%22Craik+CS%22">Craik CS</searchLink>; Department of Pharmaceutical Chemistry, University of California-San Francisco, San Francisco, California, USA.; QBI COVID-19 Research Group (QCRG), San Francisco, California, USA.
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