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Combining structural and coevolution information to unveil allosteric sites.

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Title: Combining structural and coevolution information to unveil allosteric sites.
Authors: La Sala G; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden giuseppina.lasala@astrazeneca.com andrey.frolov@astrazeneca.com., Pfleger C; Mathematisch-Naturwissenschaftliche Fakultät, Institut für Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universität Düsseldorf 40225 Düsseldorf Germany gohlke@uni-duesseldorf.de., Käck H; Mechanistic and Structural Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden., Wissler L; Mechanistic and Structural Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden., Nevin P; Discovery Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden., Böhm K; Discovery Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden., Janet JP; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden giuseppina.lasala@astrazeneca.com andrey.frolov@astrazeneca.com., Schimpl M; Mechanistic and Structural Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Cambridge UK., Stubbs CJ; Mechanistic and Structural Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Cambridge UK., De Vivo M; Laboratory of Molecular Modeling and Drug Design, Istituto Italiano di Tecnologia Via Morego 30 16163 Genoa Italy., Tyrchan C; Medicinal Chemistry, Research and Early Development, Respiratory & Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden., Hogner A; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden giuseppina.lasala@astrazeneca.com andrey.frolov@astrazeneca.com., Gohlke H; Mathematisch-Naturwissenschaftliche Fakultät, Institut für Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universität Düsseldorf 40225 Düsseldorf Germany gohlke@uni-duesseldorf.de.; John von Neumann Institute for Computing (NIC), Jülich Supercomputing Centre (JSC), Institute of Biological Information Processing (IBI-7: Structural Biochemistry), Institute of Bio- and Geosciences (IBG-4: Bioinformatics) Forschungszentrum Jülich GmbH 52425 Jülich Germany., Frolov AI; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden giuseppina.lasala@astrazeneca.com andrey.frolov@astrazeneca.com.
Source: Chemical science [Chem Sci] 2023 Jun 08; Vol. 14 (25), pp. 7057-7067. Date of Electronic Publication: 2023 Jun 08 (Print Publication: 2023).
Publication Type: Journal Article
Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101545951 Publication Model: eCollection Cited Medium: Print ISSN: 2041-6520 (Print) Linking ISSN: 20416520 NLM ISO Abbreviation: Chem Sci Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: Combining structural and coevolution information to unveil allosteric sites.
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  Data: <searchLink fieldCode="AU" term="%22La+Sala+G%22">La Sala G</searchLink>; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden giuseppina.lasala@astrazeneca.com andrey.frolov@astrazeneca.com.<br /><searchLink fieldCode="AU" term="%22Pfleger+C%22">Pfleger C</searchLink>; Mathematisch-Naturwissenschaftliche Fakultät, Institut für Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universität Düsseldorf 40225 Düsseldorf Germany gohlke@uni-duesseldorf.de.<br /><searchLink fieldCode="AU" term="%22Käck+H%22">Käck H</searchLink>; Mechanistic and Structural Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden.<br /><searchLink fieldCode="AU" term="%22Wissler+L%22">Wissler L</searchLink>; Mechanistic and Structural Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden.<br /><searchLink fieldCode="AU" term="%22Nevin+P%22">Nevin P</searchLink>; Discovery Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden.<br /><searchLink fieldCode="AU" term="%22Böhm+K%22">Böhm K</searchLink>; Discovery Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden.<br /><searchLink fieldCode="AU" term="%22Janet+JP%22">Janet JP</searchLink>; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden giuseppina.lasala@astrazeneca.com andrey.frolov@astrazeneca.com.<br /><searchLink fieldCode="AU" term="%22Schimpl+M%22">Schimpl M</searchLink>; Mechanistic and Structural Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Cambridge UK.<br /><searchLink fieldCode="AU" term="%22Stubbs+CJ%22">Stubbs CJ</searchLink>; Mechanistic and Structural Biology, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca Cambridge UK.<br /><searchLink fieldCode="AU" term="%22De+Vivo+M%22">De Vivo M</searchLink>; Laboratory of Molecular Modeling and Drug Design, Istituto Italiano di Tecnologia Via Morego 30 16163 Genoa Italy.<br /><searchLink fieldCode="AU" term="%22Tyrchan+C%22">Tyrchan C</searchLink>; Medicinal Chemistry, Research and Early Development, Respiratory & Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden.<br /><searchLink fieldCode="AU" term="%22Hogner+A%22">Hogner A</searchLink>; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden giuseppina.lasala@astrazeneca.com andrey.frolov@astrazeneca.com.<br /><searchLink fieldCode="AU" term="%22Gohlke+H%22">Gohlke H</searchLink>; Mathematisch-Naturwissenschaftliche Fakultät, Institut für Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universität Düsseldorf 40225 Düsseldorf Germany gohlke@uni-duesseldorf.de.; John von Neumann Institute for Computing (NIC), Jülich Supercomputing Centre (JSC), Institute of Biological Information Processing (IBI-7: Structural Biochemistry), Institute of Bio- and Geosciences (IBG-4: Bioinformatics) Forschungszentrum Jülich GmbH 52425 Jülich Germany.<br /><searchLink fieldCode="AU" term="%22Frolov+AI%22">Frolov AI</searchLink>; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca Gothenburg Sweden giuseppina.lasala@astrazeneca.com andrey.frolov@astrazeneca.com.
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  Data: <searchLink fieldCode="JN" term="%22101545951%22">Chemical science</searchLink> [Chem Sci] 2023 Jun 08; Vol. 14 (25), pp. 7057-7067. <i>Date of Electronic Publication: </i>2023 Jun 08 (<i>Print Publication: </i>2023).
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