المؤلفون: Daniel H. Foil, Gawriljuk Vo, ekins s, Lane Tr, Kimberley M. Zorn, Kushal Batra, Eni Minerali

مصطلحات موضوعية: Quantum machine learning, business.industry, Drug discovery, Computer science, Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), Machine learning, computer.software_genre, Support vector machine, Cheminformatics, Molecular descriptor, Classifier (linguistics), Artificial intelligence, business, computer, Quantum computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e18e320c75b972052cdbfaecb66b2f4b
https://doi.org/10.26434/chemrxiv.12781232.v1

المؤلفون: Gawriljuk VO; Chemical and Pharmaceutical Biology, Groningen Research Institute of Pharmacy, University of Groningen, Antonius Deusinglaan 1, 9713 AV, Groningen, The Netherlands., Godoy AS; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos, 13563-120, Brazil., Oerlemans R; Chemical and Pharmaceutical Biology, Groningen Research Institute of Pharmacy, University of Groningen, Antonius Deusinglaan 1, 9713 AV, Groningen, The Netherlands., Welker LAT; Chemical and Pharmaceutical Biology, Groningen Research Institute of Pharmacy, University of Groningen, Antonius Deusinglaan 1, 9713 AV, Groningen, The Netherlands., Hirsch AKH; Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) - Helmholtz Centre for Infection Research (HZI), Campus Building E8.1, 66123, Saarbrücken, Germany.; Saarland University, Department of Pharmacy, Campus Building E8.1, 66123, Saarbrücken, Germany., Groves MR; Chemical and Pharmaceutical Biology, Groningen Research Institute of Pharmacy, University of Groningen, Antonius Deusinglaan 1, 9713 AV, Groningen, The Netherlands. m.r.groves@rug.nl.

المصدر: Nature communications [Nat Commun] 2024 Aug 05; Vol. 15 (1), pp. 6642. Date of Electronic Publication: 2024 Aug 05.

نوع المنشور: Journal Article

بيانات الدورية: 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

مواضيع طبية MeSH: Plasmodium falciparum*/enzymology , Plasmodium falciparum*/genetics , Cryoelectron Microscopy*, Pentosyltransferases/metabolism ; Pentosyltransferases/chemistry ; Pentosyltransferases/genetics ; Pentosyltransferases/ultrastructure ; Protein Domains ; Models, Molecular ; Protozoan Proteins/metabolism ; Protozoan Proteins/chemistry ; Protozoan Proteins/genetics ; Protozoan Proteins/ultrastructure ; Transferases

المؤلفون: Godoy AS; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100 - Jardim Santa Angelina, São Carlos, 13563-120, Brazil.; ASAP Discovery Consortium: asapdiscovery.org., Mesquita NCMR; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100 - Jardim Santa Angelina, São Carlos, 13563-120, Brazil., Noske GD; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100 - Jardim Santa Angelina, São Carlos, 13563-120, Brazil., Gawriljuk VO; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100 - Jardim Santa Angelina, São Carlos, 13563-120, Brazil., Lithgo RM; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Balcomb BH; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Aschenbrenner JC; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Tomlinson CWE; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Winokan M; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Scheen J; Open Molecular Sciences Foundation, Davis, CA 95618, USA.; ASAP Discovery Consortium: asapdiscovery.org., Marples PG; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Chandran AV; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Ni X; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Thompson W; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Fairhead M; Centre for Medicines Discovery, Nuffield Department of Medicine Research Building, Old Road Campus, Headington, Oxford, OX3 7FZ, UK.; ASAP Discovery Consortium: asapdiscovery.org., Fearon D; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Koekemoer L; Centre for Medicines Discovery, Nuffield Department of Medicine Research Building, Old Road Campus, Headington, Oxford, OX3 7FZ, UK.; ASAP Discovery Consortium: asapdiscovery.org., Xavier ME; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; Centre for Medicines Discovery, Nuffield Department of Medicine Research Building, Old Road Campus, Headington, Oxford, OX3 7FZ, UK.; ASAP Discovery Consortium: asapdiscovery.org., Walsh M; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Oliva G; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100 - Jardim Santa Angelina, São Carlos, 13563-120, Brazil., von Delft F; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; Centre for Medicines Discovery, Nuffield Department of Medicine Research Building, Old Road Campus, Headington, Oxford, OX3 7FZ, UK.; ASAP Discovery Consortium: asapdiscovery.org.

المصدر: BioRxiv : the preprint server for biology [bioRxiv] 2024 Apr 29. Date of Electronic Publication: 2024 Apr 29.

نوع المنشور: Preprint

بيانات الدورية: Country of Publication: United States NLM ID: 101680187 Publication Model: Electronic Cited Medium: Internet NLM ISO Abbreviation: bioRxiv Subsets: PubMed not MEDLINE

المؤلفون: Boby ML; Pharmacology Graduate Program, Weill Cornell Graduate School of Medical Sciences, New York, NY 10065, USA.; Program in Chemical Biology, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA.; Program in Computational and Systems Biology, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Fearon D; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Ferla M; Oxford Biomedical Research Centre, National Institute for Health Research, University of Oxford, Oxford, UK., Filep M; Department of Chemical and Structural Biology, The Weizmann Institute of Science, Rehovot, Israel., Koekemoer L; Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford, UK.; Structural Genomics Consortium, Nuffield Department of Medicine, University of Oxford, Oxford, UK., Robinson MC; PostEra Inc., Cambridge, MA 02142, USA., Chodera JD; Program in Computational and Systems Biology, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Lee AA; PostEra Inc., Cambridge, MA 02142, USA., London N; Department of Chemical and Structural Biology, The Weizmann Institute of Science, Rehovot, Israel., von Delft A; Oxford Biomedical Research Centre, National Institute for Health Research, University of Oxford, Oxford, UK.; Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford, UK.; Structural Genomics Consortium, Nuffield Department of Medicine, University of Oxford, Oxford, UK., von Delft F; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK.; Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford, UK.; Structural Genomics Consortium, Nuffield Department of Medicine, University of Oxford, Oxford, UK.; Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa., Achdout H; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Aimon A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Alonzi DS; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK., Arbon R; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Aschenbrenner JC; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Balcomb BH; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Bar-David E; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Barr H; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Ben-Shmuel A; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Bennett J; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK.; University of Oxford, Nuffield Department of Medicine, Target Discovery Institute, Oxford, OX3 7FZ, UK., Bilenko VA; Enamine Ltd, Kyiv, 02094, Ukraine.; Taras Shevchenko National University of Kyiv, Kyiv, 01601, Ukraine., Borden B; Folding@Home Consortium., Boulet P; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland., Bowman GR; University of Pennsylvania, Departments of Biochemistry and Biophysics and Bioengineering, Philadelphia, PA 19083, USA., Brewitz L; University of Oxford, Department of Chemistry, Chemistry Research Laboratory, Oxford, OX1 3TA, UK., Brun J; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK., Bvnbs S; Sai Life Sciences Limited, ICICI Knowledge Park, Shameerpet, Hyderabad 500 078, Telangana, India., Calmiano M; UCB, Slough, SL1 3WE, UK., Carbery A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; University of Oxford, Department of Statistics, Oxford OX1 3LB, UK., Carney DW; Takeda Development Center Americas, Inc., San Diego, CA 92121, USA., Cattermole E; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK., Chang E; Takeda Development Center Americas, Inc., San Diego, CA 92121, USA., Chernyshenko E; Enamine Ltd, Kyiv, 02094, Ukraine., Clyde A; Argonne National Lab, Lemont, IL 60439, USA., Coffland JE; Cauldron Development Oy, Helsinki, 00140, Finland., Cohen G; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Cole JC; Cambridge Crystallographic Data Centre, Cambridge, CB2 1EZ, UK., Contini A; University of Milan, Department of General and Organic Chemistry, Milan, 20133, Italy., Cox L; Life Compass Consulting Ltd, Macclesfield, SK10 5UE, UK., Croll TI; The University of Cambridge, Cambridge Institute for Medical Research, Department of Haematology, Cambridge CB2 0XY, UK.; Present address: Altos Labs, BioML group, Great Abington, CB21 6GP., Cvitkovic M; PostEra Inc., Cambridge, MA, 02142, USA., De Jonghe S; KU Leuven, Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Leuven, Belgium., Dias A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Donckers K; KU Leuven, Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Leuven, Belgium., Dotson DL; Datryllic LLC, Phoenix AZ, 85003, USA., Douangamath A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Duberstein S; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Dudgeon T; Informatics Matters Ltd, Bicester, OX26 6JU, UK., Dunnett LE; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Eastman P; Stanford University, Department of Chemistry, Stanford, CA 94305, USA., Erez N; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Eyermann CJ; Northeastern University, Department of Chemistry and Chemical Biology, Boston MA 02115, USA., Fairhead M; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Fate G; Thames Pharma Partners LLC, Mystic, CT 06355, USA., Fedorov O; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK.; University of Oxford, Nuffield Department of Medicine, Target Discovery Institute, Oxford, OX3 7FZ, UK., Fernandes RS; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil., Ferrins L; Northeastern University, Department of Chemistry and Chemical Biology, Boston MA 02115, USA., Foster R; University of Leeds, School of Chemistry, Leeds, LS2 9JT, UK., Foster H; University of Leeds, School of Chemistry, Leeds, LS2 9JT, UK.; Present address: Exscientia, Oxford Science Park, Oxford, OX4 4GE, UK., Fraisse L; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland., Gabizon R; The Weizmann Institute of Science, Department of Chemical and Structural Biology, Rehovot, 7610001, Israel., García-Sastre A; Icahn School of Medicine at Mount Sinai, Department of Microbiology, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Global Health and Emerging Pathogens Institute, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Department of Medicine, Division of Infectious Diseases, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, The Tisch Cancer Institute, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Department of Pathology, Molecular and Cell-Based Medicine, New York, NY 10029, USA., Gawriljuk VO; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil.; Present address: University of Groningen, Groningen Research Institute of Pharmacy, Department of Drug Design, Groningen, 9700 AV, Netherlands., Gehrtz P; The Weizmann Institute of Science, Department of Chemical and Structural Biology, Rehovot, 7610001, Israel.; Present address: Merck Healthcare KGaA, Darmstadt, 64293, Germany., Gileadi C; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Giroud C; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK.; University of Oxford, Nuffield Department of Medicine, Target Discovery Institute, Oxford, OX3 7FZ, UK., Glass WG; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA.; Present address: Exscientia, Oxford Science Park, Oxford, OX4 4GE, UK., Glen RC; University of Cambridge, Department of Chemistry, Cambridge, CB2 1EW, UK., Glinert I; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Godoy AS; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil., Gorichko M; Taras Shevchenko National University of Kyiv, Kyiv, 01601, Ukraine., Gorrie-Stone T; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Griffen EJ; MedChemica Ltd, Macclesfield, Cheshire. SK11 6PU UK., Haneef A; Illinois Institute of Technology, Department of Biology, Chicago IL 60616 USA., Hassell Hart S; University of Sussex, Department of Chemistry, School of Life Sciences, Brighton, East Sussex, BN1 9QJ, UK., Heer J; Syngene International Limited, Headington, Oxford, OX3 7BZ, UK., Henry M; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Hill M; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK.; Present address: Sir William Dunn School of Pathology, Oxford. OX1 3RE, UK., Horrell S; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Huang QYJ; University of Massachusetts, Chan Medical School, Department of Biochemistry and Molecular Biotechnology, Worcester MA 01655, USA., Huliak VD; Enamine Ltd, Kyiv, 02094, Ukraine., Hurley MFD; Temple University, Department of Chemistry, Philadelphia, PA 19122, USA., Israely T; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Jajack A; PostEra Inc., Cambridge, MA, 02142, USA., Jansen J; RWTH Aachen University, Institute of Experimental Medicine and Systems Biology, Aachen, 52074, Germany., Jnoff E; UCB, Chemin du Foriest, 1420 Braine-l'Alleud, Belgium., Jochmans D; KU Leuven, Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Leuven, Belgium., John T; University of Oxford, Department of Chemistry, Chemistry Research Laboratory, Oxford, OX1 3TA, UK.; Present address: AMSilk, Neuried, 82061, Germany., Kaminow B; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA.; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Tri-Institutional Program in Computational Biology and Medicine, New York, NY 10065, USA., Kang L; Illinois Institute of Technology, Department of Applied Mathematics, Chicago IL 60616 USA., Kantsadi AL; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK.; University of Thessaly, Department of Biochemistry and Biotechnology, Larissa, 415 00, Greece., Kenny PW; Berwick-on-Sea, North Coast Road, Blanchisseuse, Saint George, Trinidad and Tobago., Kiappes JL; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK.; Present address: University College of London, Department of Chemistry, London WC1H 0AJ, UK., Kinakh SO; Enamine Ltd, Kyiv, 02094, Ukraine., Kovar B; M2M solutions s.r.o. Žilina, 010 01, Slovakia., Krojer T; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK.; MAX IV Laboratory, Fotongatan 2, 224 84 Lund, Sweden., La VNT; Illinois Institute of Technology, Department of Biology, Chicago IL 60616 USA., Laghnimi-Hahn S; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland., Lefker BA; Thames Pharma Partners LLC, Mystic, CT 06355, USA., Levy H; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Lithgo RM; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Logvinenko IG; Enamine Ltd, Kyiv, 02094, Ukraine., Lukacik P; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Macdonald HB; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA.; Present address: Charm Therapeutics, London, N1C 4AG, UK., MacLean EM; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Makower LL; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK., Malla TR; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Marples PG; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Matviiuk T; Enamine Ltd, Kyiv, 02094, Ukraine., McCorkindale W; Present address: Charm Therapeutics, London, N1C 4AG, UK.; University of Cambridge, Cavendish Laboratory, Cambridge, CB3 0HE UK., McGovern BL; Icahn School of Medicine at Mount Sinai, Department of Microbiology, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Global Health and Emerging Pathogens Institute, New York, NY 10029, USA., Melamed S; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Melnykov KP; Enamine Ltd, Kyiv, 02094, Ukraine.; Taras Shevchenko National University of Kyiv, Kyiv, 01601, Ukraine., Michurin O; Enamine Ltd, Kyiv, 02094, Ukraine., Miesen P; Radboud University Medical Center, Department of Medical Microbiology, Radboud Institute for Molecular Life Sciences, Nijmegen, 6525 GA, Netherlands., Mikolajek H; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Milne BF; University of Aberdeen, Department of Chemistry, Old Aberdeen, AB24 3UE Scotland, UK.; University of Coimbra, CFisUC, Department of Physics, Coimbra, 3004-516, Portugal., Minh D; Illinois Institute of Technology, Department of Chemistry, Chicago IL 60616 USA., Morris A; PostEra Inc., Cambridge, MA, 02142, USA., Morris GM; University of Oxford, Department of Statistics, Oxford OX1 3LB, UK., Morwitzer MJ; University of Nebraska Medical Centre, Dept of Pathology and Microbiology, Omaha, NE 68198-5900, USA., Moustakas D; Relay Therapeutics, Cambridge, MA 02139, USA., Mowbray CE; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland., Nakamura AM; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil.; Present address: Instituto Butantan, Sao Paulo, 05503-900, Brazil., Neto JB; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Neyts J; KU Leuven, Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Leuven, Belgium., Nguyen L; PostEra Inc., Cambridge, MA, 02142, USA., Noske GD; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil., Oleinikovas V; UCB, Slough, SL1 3WE, UK.; Present address: Monte Rosa Therapeutics, Basel, CH 4057, Switzerland., Oliva G; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil., Overheul GJ; Radboud University Medical Center, Department of Medical Microbiology, Radboud Institute for Molecular Life Sciences, Nijmegen, 6525 GA, Netherlands., Owen CD; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Pai R; PostEra Inc., Cambridge, MA, 02142, USA., Pan J; PostEra Inc., Cambridge, MA, 02142, USA., Paran N; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Payne AM; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA.; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Tri-Institutional Program in Computational Biology and Medicine, New York, NY 10065, USA., Perry B; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland.; Present address: Medicxi, Geneva, 1204, Switzerland., Pingle M; Sai Life Sciences Limited, ICICI Knowledge Park, Shameerpet, Hyderabad 500 078, Telangana, India., Pinjari J; Sai Life Sciences Limited, ICICI Knowledge Park, Shameerpet, Hyderabad 500 078, Telangana, India.; Present address: Sun Pharma Advanced Research Company (SPARC), Baroda, India., Politi B; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Powell A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Pšenák V; M2M solutions s.r.o. Žilina, 010 01, Slovakia., Pulido I; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Puni R; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Rangel VL; University of São Paulo, Ribeirão Preto School of Pharmaceutical Sciences, Ribeirão Preto - SP/CEP 14040-903, Brazil.; Present address: Evotec (UK) Ltd, Milton Park, Abingdon, Oxfordshire, OX14 4RZ, UK., Reddi RN; The Weizmann Institute of Science, Department of Chemical and Structural Biology, Rehovot, 7610001, Israel., Rees P; Compass Bussiness Partners Ltd, Southcliffe, Bucks, SL9 0PD, UK., Reid SP; University of Nebraska Medical Centre, Dept of Pathology and Microbiology, Omaha, NE 68198-5900, USA., Reid L; MedChemica Ltd, Macclesfield, Cheshire. SK11 6PU UK., Resnick E; The Weizmann Institute of Science, Department of Chemical and Structural Biology, Rehovot, 7610001, Israel., Ripka EG; PostEra Inc., Cambridge, MA, 02142, USA., Robinson RP; Thames Pharma Partners LLC, Mystic, CT 06355, USA., Rodriguez-Guerra J; Charité - Universitätsmedizin Berlin, In silico Toxicology and Structural Bioinformatics, Berlin, 10117, Germany., Rosales R; Icahn School of Medicine at Mount Sinai, Department of Microbiology, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Global Health and Emerging Pathogens Institute, New York, NY 10029, USA., Rufa DA; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA.; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Tri-Institutional Program in Computational Biology and Medicine, New York, NY 10065, USA., Saar K; University of Cambridge, Cavendish Laboratory, Cambridge, CB3 0HE UK., Saikatendu KS; Takeda Development Center Americas, Inc., San Diego, CA 92121, USA., Salah E; University of Oxford, Department of Chemistry, Chemistry Research Laboratory, Oxford, OX1 3TA, UK., Schaller D; Charité - Universitätsmedizin Berlin, In silico Toxicology and Structural Bioinformatics, Berlin, 10117, Germany., Scheen J; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Schiffer CA; University of Massachusetts, Chan Medical School, Department of Biochemistry and Molecular Biotechnology, Worcester MA 01655, USA., Schofield CJ; University of Oxford, Department of Chemistry, Chemistry Research Laboratory, Oxford, OX1 3TA, UK., Shafeev M; Enamine Ltd, Kyiv, 02094, Ukraine., Shaikh A; Sai Life Sciences Limited, ICICI Knowledge Park, Shameerpet, Hyderabad 500 078, Telangana, India., Shaqra AM; University of Massachusetts, Chan Medical School, Department of Biochemistry and Molecular Biotechnology, Worcester MA 01655, USA., Shi J; UCB, Chemin du Foriest, 1420 Braine-l'Alleud, Belgium.; Present address: Eli Lilly and Company, San Diego, CA 92121, USA., Shurrush K; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Singh S; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Sittner A; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Sjö P; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland., Skyner R; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Smalley A; UCB, Slough, SL1 3WE, UK., Smeets B; Radboud University Medical Center, Department of pathology, Radboud Institute for Molecular Life Sciences, Nijmegen, 6525 GA, Netherlands., Smilova MD; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Solmesky LJ; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Spencer J; University of Sussex, Department of Chemistry, School of Life Sciences, Brighton, East Sussex, BN1 9QJ, UK., Strain-Damerell C; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Swamy V; Sai Life Sciences Limited, ICICI Knowledge Park, Shameerpet, Hyderabad 500 078, Telangana, India.; Present address: TCG Life Sciences, Pune, India., Tamir H; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Taylor JC; University of Oxford, Nuffield Department of Medicine, Wellcome Centre for Human Genetics, Oxford OX3 7BN, UK., Tennant RE; Lhasa Limited, Leeds, LS11 5PS, UK., Thompson W; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Thompson A; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK.; Present address: Walter and Eliza Hall Institute, Parkville 3052, Victoria, Australia., Tomásio S; Collaborative Drug Discovery, Cambridge, CB2 1GE, UK., Tomlinson CWE; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Tsurupa IS; Enamine Ltd, Kyiv, 02094, Ukraine., Tumber A; University of Oxford, Department of Chemistry, Chemistry Research Laboratory, Oxford, OX1 3TA, UK., Vakonakis I; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK.; Present address: Lonza Biologics, Lonza Ltd, Lonzastrasse, CH-3930 Visp, Switzerland., van Rij RP; Radboud University Medical Center, Department of Medical Microbiology, Radboud Institute for Molecular Life Sciences, Nijmegen, 6525 GA, Netherlands., Vangeel L; KU Leuven, Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Leuven, Belgium., Varghese FS; Radboud University Medical Center, Department of Medical Microbiology, Radboud Institute for Molecular Life Sciences, Nijmegen, 6525 GA, Netherlands.; Present address: uniQure Biopharma, Amsterdam, 1105 BP, Netherlands., Vaschetto M; Collaborative Drug Discovery, Cambridge, CB2 1GE, UK., Vitner EB; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Voelz V; Temple University, Department of Chemistry, Philadelphia, PA 19122, USA., Volkamer A; Charité - Universitätsmedizin Berlin, In silico Toxicology and Structural Bioinformatics, Berlin, 10117, Germany.; Present address: Saarland University, Data Driven Drug Design, Campus - E2.1, 66123 Saarbrücken, Germany., Walsh MA; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Ward W; Walter Ward Consultancy and Training, Derbyshire, SK22 4AA, UK., Weatherall C; Collaborative Drug Discovery, Burlingame, CA 94010, USA., Weiss S; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., White KM; Icahn School of Medicine at Mount Sinai, Department of Microbiology, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Global Health and Emerging Pathogens Institute, New York, NY 10029, USA., Wild CF; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Witt KD; University of Oxford, Nuffield Department of Medicine, Pandemic Sciences Institute, Oxford, Oxon, OX3 7DQ, UK., Wittmann M; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Wright N; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Yahalom-Ronen Y; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Yilmaz NK; University of Massachusetts, Chan Medical School, Department of Biochemistry and Molecular Biotechnology, Worcester MA 01655, USA., Zaidmann D; The Weizmann Institute of Science, Department of Chemical and Structural Biology, Rehovot, 7610001, Israel., Zhang I; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Zidane H; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Zitzmann N; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK., Zvornicanin SN; University of Massachusetts, Chan Medical School, Department of Biochemistry and Molecular Biotechnology, Worcester MA 01655, USA.

مؤلفون مشاركون: COVID Moonshot Consortium‡

المصدر: Science (New York, N.Y.) [Science] 2023 Nov 10; Vol. 382 (6671), pp. eabo7201. Date of Electronic Publication: 2023 Nov 10.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Association for the Advancement of Science Country of Publication: United States NLM ID: 0404511 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1095-9203 (Electronic) Linking ISSN: 00368075 NLM ISO Abbreviation: Science Subsets: MEDLINE

مواضيع طبية MeSH: Coronavirus 3C Proteases*/antagonists & inhibitors , Coronavirus 3C Proteases*/chemistry , SARS-CoV-2* , Drug Discovery* , Coronavirus Protease Inhibitors*/chemical synthesis , Coronavirus Protease Inhibitors*/chemistry , Coronavirus Protease Inhibitors*/pharmacology , COVID-19 Drug Treatment*, Humans ; Molecular Docking Simulation ; Structure-Activity Relationship ; Crystallography, X-Ray

المؤلفون: Puhl AC; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States., Godoy AS; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100-Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Noske GD; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100-Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Nakamura AM; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100-Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Gawriljuk VO; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100-Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Fernandes RS; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100-Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Oliva G; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100-Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Ekins S; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States.

المصدر: ACS omega [ACS Omega] 2023 Jun 14; Vol. 8 (25), pp. 22603-22612. Date of Electronic Publication: 2023 Jun 14 (Print Publication: 2023).

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101691658 Publication Model: eCollection Cited Medium: Internet ISSN: 2470-1343 (Electronic) Linking ISSN: 24701343 NLM ISO Abbreviation: ACS Omega Subsets: PubMed not MEDLINE

المؤلفون: Godoy AS; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos, 13563-120, Brazil., Nakamura AM; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos, 13563-120, Brazil., Douangamath A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0QX, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Song Y; Electron Bio-imaging Centre, Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0QX, UK., Noske GD; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos, 13563-120, Brazil., Gawriljuk VO; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos, 13563-120, Brazil., Fernandes RS; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos, 13563-120, Brazil., Pereira HDM; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos, 13563-120, Brazil., Oliveira KIZ; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos, 13563-120, Brazil., Fearon D; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0QX, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Dias A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0QX, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Krojer T; BioMAX, MAX IV Laboratory, Fotongatan 2, Lund 224 84, Sweden., Fairhead M; Centre for Medicines Discovery, Oxford University, Oxford OX1 3QU, UK., Powell A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0QX, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Dunnet L; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0QX, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Brandao-Neto J; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0QX, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Skyner R; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0QX, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Chalk R; Centre for Medicines Discovery, Oxford University, Oxford OX1 3QU, UK., Bajusz D; Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tudósok krt. 2, 1117 Budapest, Hungary., Bege M; Department of Pharmaceutical Chemistry, University of Debrecen, Egyetem tér 1, 4032 Debrecen, Hungary.; MTA-DE Molecular Recognition and Interaction Research Group, University of Debrecen, Egyetem tér 1, 4032 Debrecen, Hungary., Borbás A; Department of Pharmaceutical Chemistry, University of Debrecen, Egyetem tér 1, 4032 Debrecen, Hungary.; National Laboratory of Virology, University of Pécs, Ifjúság útja 20, H-7624 Pécs, Hungary., Keserű GM; Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tudósok krt. 2, 1117 Budapest, Hungary., von Delft F; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0QX, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK.; Centre for Medicines Discovery, Oxford University, Oxford OX1 3QU, UK.; Department of Biochemistry, University of Johannesburg, PO Box 524, Auckland Park 2006, South Africa., Oliva G; Sao Carlos Institute of Physics, University of Sao Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos, 13563-120, Brazil.

المصدر: Nucleic acids research [Nucleic Acids Res] 2023 Jun 09; Vol. 51 (10), pp. 5255-5270.

نوع المنشور: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: Oxford University Press Country of Publication: England NLM ID: 0411011 Publication Model: Print Cited Medium: Internet ISSN: 1362-4962 (Electronic) Linking ISSN: 03051048 NLM ISO Abbreviation: Nucleic Acids Res Subsets: MEDLINE

مواضيع طبية MeSH: SARS-CoV-2*/metabolism, Humans ; Allosteric Regulation ; Amino Acid Sequence ; COVID-19 ; Cryoelectron Microscopy ; Endoribonucleases/metabolism ; Viral Nonstructural Proteins/genetics ; Viral Nonstructural Proteins/chemistry

المؤلفون: Puhl AC; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States., Gomes GF; Center for Research in Inflammatory Diseases (CRID), Ribeirao Preto Medical School, University of São Paulo, Avenida Bandeirantes, 3900, Ribeirao Preto 14049-900, São Paulo, Brazil., Damasceno S; Center for Research in Inflammatory Diseases (CRID), Ribeirao Preto Medical School, University of São Paulo, Avenida Bandeirantes, 3900, Ribeirao Preto 14049-900, São Paulo, Brazil., Godoy AS; Institute of Physics of Sao Carlos, University of São Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Noske GD; Institute of Physics of Sao Carlos, University of São Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Nakamura AM; Institute of Physics of Sao Carlos, University of São Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Gawriljuk VO; Institute of Physics of Sao Carlos, University of São Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Fernandes RS; Institute of Physics of Sao Carlos, University of São Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Monakhova N; Research Center of Biotechnology RAS, Leninsky prospect, 33, Building 2, 119071 Moscow, Russia., Riabova O; Research Center of Biotechnology RAS, Leninsky prospect, 33, Building 2, 119071 Moscow, Russia., Lane TR; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States., Makarov V; Research Center of Biotechnology RAS, Leninsky prospect, 33, Building 2, 119071 Moscow, Russia., Veras FP; Center for Research in Inflammatory Diseases (CRID), Ribeirao Preto Medical School, University of São Paulo, Avenida Bandeirantes, 3900, Ribeirao Preto 14049-900, São Paulo, Brazil., Batah SS; Department of Pathology and Legal Medicine, Ribeirão Preto Medical School, University of São Paulo, Avenida Bandeirantes, 3900, Ribeirao Preto 14049-900, São Paulo, Brazil., Fabro AT; Department of Pathology and Legal Medicine, Ribeirão Preto Medical School, University of São Paulo, Avenida Bandeirantes, 3900, Ribeirao Preto 14049-900, São Paulo, Brazil., Oliva G; Institute of Physics of Sao Carlos, University of São Paulo, Av. Joao Dagnone, 1100 - Jardim Santa Angelina, Sao Carlos 13563-120, Brazil., Cunha FQ; Center for Research in Inflammatory Diseases (CRID), Ribeirao Preto Medical School, University of São Paulo, Avenida Bandeirantes, 3900, Ribeirao Preto 14049-900, São Paulo, Brazil., Alves-Filho JC; Center for Research in Inflammatory Diseases (CRID), Ribeirao Preto Medical School, University of São Paulo, Avenida Bandeirantes, 3900, Ribeirao Preto 14049-900, São Paulo, Brazil., Cunha TM; Center for Research in Inflammatory Diseases (CRID), Ribeirao Preto Medical School, University of São Paulo, Avenida Bandeirantes, 3900, Ribeirao Preto 14049-900, São Paulo, Brazil., Ekins S; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States.

المصدر: ACS infectious diseases [ACS Infect Dis] 2022 Jun 10; Vol. 8 (6), pp. 1147-1160. Date of Electronic Publication: 2022 May 24.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: ACS Publications Country of Publication: United States NLM ID: 101654580 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2373-8227 (Electronic) Linking ISSN: 23738227 NLM ISO Abbreviation: ACS Infect Dis Subsets: MEDLINE

مواضيع طبية MeSH: Hemorrhagic Fever, Ebola*/drug therapy , COVID-19 Drug Treatment*, Animals ; Antiviral Agents/pharmacology ; Antiviral Agents/therapeutic use ; Mice ; Naphthyridines ; SARS-CoV-2

المؤلفون: Gierse RM; Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)-Helmholtz Centre for Infection Research (HZI), Campus Building E 8.1, 66123, Saarbrücken, Germany.; Department of Pharmacy, Saarland University, Campus Building E8.1, 66123, Saarbrücken, Germany.; Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 7, 9747 AG, Groningen, The Netherlands., Oerlemans R; Department of Drug Design, Groningen Research Institute of Pharmacy, University of Groningen, Antonius Deusinglaan 1, 9700 AV, Groningen, The Netherlands., Reddem ER; Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 7, 9747 AG, Groningen, The Netherlands.; Department of Drug Design, Groningen Research Institute of Pharmacy, University of Groningen, Antonius Deusinglaan 1, 9700 AV, Groningen, The Netherlands., Gawriljuk VO; Department of Drug Design, Groningen Research Institute of Pharmacy, University of Groningen, Antonius Deusinglaan 1, 9700 AV, Groningen, The Netherlands.; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100-Santa Angelina, São Carlos, SP, 13563-120, Brazil., Alhayek A; Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)-Helmholtz Centre for Infection Research (HZI), Campus Building E 8.1, 66123, Saarbrücken, Germany.; Department of Pharmacy, Saarland University, Campus Building E8.1, 66123, Saarbrücken, Germany., Baitinger D; Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)-Helmholtz Centre for Infection Research (HZI), Campus Building E 8.1, 66123, Saarbrücken, Germany., Jakobi H; Research & Development Crop Science, Bayer AG, Industriepark Höchst, 65926, Frankfurt, Germany., Laber B; Research & Development Crop Science, Bayer AG, Industriepark Höchst, 65926, Frankfurt, Germany., Lange G; Research & Development Crop Science, Bayer AG, Industriepark Höchst, 65926, Frankfurt, Germany., Hirsch AKH; Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)-Helmholtz Centre for Infection Research (HZI), Campus Building E 8.1, 66123, Saarbrücken, Germany. Anna.Hirsch@helmholtz-hips.de.; Department of Pharmacy, Saarland University, Campus Building E8.1, 66123, Saarbrücken, Germany. Anna.Hirsch@helmholtz-hips.de.; Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 7, 9747 AG, Groningen, The Netherlands. Anna.Hirsch@helmholtz-hips.de., Groves MR; Department of Drug Design, Groningen Research Institute of Pharmacy, University of Groningen, Antonius Deusinglaan 1, 9700 AV, Groningen, The Netherlands. m.r.groves@rug.nl.

المصدر: Scientific reports [Sci Rep] 2022 May 04; Vol. 12 (1), pp. 7221. Date of Electronic Publication: 2022 May 04.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

مواضيع طبية MeSH: Mycobacterium tuberculosis*/metabolism, Animals ; Anti-Bacterial Agents/pharmacology ; Binding Sites ; Pentosephosphates ; Transferases/metabolism

المؤلفون: Fernandes RS; São Carlos Institute of Physics, University of Sao Paulo., Noske GD; São Carlos Institute of Physics, University of Sao Paulo., Gawriljuk VO; São Carlos Institute of Physics, University of Sao Paulo., de Oliveira KIZ; São Carlos Institute of Physics, University of Sao Paulo., Godoy AS; São Carlos Institute of Physics, University of Sao Paulo., Mesquita NCMR; São Carlos Institute of Physics, University of Sao Paulo., Oliva G; São Carlos Institute of Physics, University of Sao Paulo; oliva@ifsc.usp.br.

المصدر: Journal of visualized experiments : JoVE [J Vis Exp] 2021 Oct 30 (176). Date of Electronic Publication: 2021 Oct 30.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't; Video-Audio Media

بيانات الدورية: Publisher: MYJoVE Corporation Country of Publication: United States NLM ID: 101313252 Publication Model: Electronic Cited Medium: Internet ISSN: 1940-087X (Electronic) Linking ISSN: 1940087X NLM ISO Abbreviation: J Vis Exp Subsets: MEDLINE

مواضيع طبية MeSH: Zika Virus*/genetics , Zika Virus Infection*/drug therapy, Animals ; Antiviral Agents/metabolism ; High-Throughput Screening Assays ; Mammals ; Virus Replication

المؤلفون: Gawriljuk VO; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100-Santa Angelina, São Carlos, São Paulo 13563-120, Brazil., Zin PPK; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States., Puhl AC; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States., Zorn KM; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States., Foil DH; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States., Lane TR; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States., Hurst B; Institute for Antiviral Research, Utah State University, Logan, Utah 84322-5600, United States.; Department of Animal, Dairy and Veterinary Sciences, Utah State University, Logan, Utah 84322-4815, United States., Tavella TA; Laboratory of Tropical Diseases-Prof. Dr. Luiz Jacinto da Silva, Department of Genetics, Evolution, Microbiology and Immunology, University of Campinas-UNICAMP, Campinas, São Paulo, Brazil., Costa FTM; Laboratory of Tropical Diseases-Prof. Dr. Luiz Jacinto da Silva, Department of Genetics, Evolution, Microbiology and Immunology, University of Campinas-UNICAMP, Campinas, São Paulo, Brazil., Lakshmanane P; Department of Microbiology and Immunology, University of North Carolina School of Medicine, Chapel Hill North Carolina 27599, United States., Bernatchez J; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, California 92093, United States., Godoy AS; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100-Santa Angelina, São Carlos, São Paulo 13563-120, Brazil., Oliva G; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100-Santa Angelina, São Carlos, São Paulo 13563-120, Brazil., Siqueira-Neto JL; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, California 92093, United States., Madrid PB; SRI International, 333 Ravenswood Avenue, Menlo Park, California 94025, United States., Ekins S; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States.

المصدر: Journal of chemical information and modeling [J Chem Inf Model] 2021 Sep 27; Vol. 61 (9), pp. 4224-4235. Date of Electronic Publication: 2021 Aug 13.

نوع المنشور: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't

بيانات الدورية: 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

مواضيع طبية MeSH: COVID-19* , SARS-CoV-2*, Bayes Theorem ; Humans ; Machine Learning ; Molecular Docking Simulation