Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.

Autor: 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.

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

Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design.

Autor: Curran PR; The Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge, CB2 1EZ, U.K.; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, U.K., Radoux CJ; Exscientia Ltd. 36 St. Giles', Oxford, OX1 3LD, U.K., Smilova MD; Structural Genomic Consortium (SGC), Nuffield Department of Medicine, University of Oxford, Roosevelt Drive, Headington, Oxford, OX3 7DQ, U.K., Sykes RA; The Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge, CB2 1EZ, U.K., Higueruelo AP; The Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge, CB2 1EZ, U.K., Bradley AR; Exscientia Ltd. 36 St. Giles', Oxford, OX1 3LD, U.K., Marsden BD; Structural Genomic Consortium (SGC), Nuffield Department of Medicine, University of Oxford, Roosevelt Drive, Headington, Oxford, OX3 7DQ, U.K.; Kennedy Institute of Rheumatology, NDORMS, University of Oxford, Headington, Oxford, OX3 7FY, U.K., Spring DR; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, U.K., Blundell TL; Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, Cambridge, CB2 1GA, U.K., Leach AR; Chemogenomics Team, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridge, CB10 1SD, U.K., Pitt WR; UCB Pharma, 208 Bath Road, Slough, Berkshire, SL1 3WE, U.K., Cole JC; The Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge, CB2 1EZ, U.K.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2020 Apr 27; Vol. 60 (4), pp. 1911-1916. Date of Electronic Publication: 2020 Apr 02.