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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
Description
ISSN:2041-6520
DOI:10.1039/d2sc06272k