Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor.

Rodríguez, David; Gao, Zhang-Guo; Moss, Steven M; Jacobson, Kenneth A; Carlsson, Jens

Rodríguez, David; Gao, Zhang-Guo; Moss, Steven M; Jacobson, Kenneth A; Carlsson, Jens.

Affiliation

Rodríguez D; Science for Life Laboratory, Stockholm University, Box 1031, SE-171 21 Solna, Sweden.
Gao ZG; Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm, Sweden.
Moss SM; §Department of Biochemistry and Biophysics and Center for Biomembrane Research, Stockholm University, SE-106 91 Stockholm, Sweden.
Jacobson KA; â¥Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States.
Carlsson J; â¥Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States.

J Chem Inf Model ; 55(3): 550-63, 2015 Mar 23.

Article in En | MEDLINE | ID: mdl-25625646

Subject(s)

Adenosine A2 Receptor Agonists/chemistry; Drug Discovery/methods; Molecular Docking Simulation; Structure-Activity Relationship; Adenosine A2 Receptor Agonists/metabolism; Adenosine A2 Receptor Agonists/pharmacology; Adenosine A2 Receptor Antagonists/chemistry; Adenosine A2 Receptor Antagonists/pharmacology; Animals; CHO Cells/drug effects; Cricetulus; Drug Design; Drug Evaluation, Preclinical/methods; Humans; Ligands; Prospective Studies; Protein Conformation; Receptor, Adenosine A2A/chemistry; Receptor, Adenosine A2A/genetics; Receptor, Adenosine A2A/metabolism; Receptors, G-Protein-Coupled/chemistry; Receptors, G-Protein-Coupled/metabolism

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Structure-Activity Relationship / Drug Discovery / Adenosine A2 Receptor Agonists / Molecular Docking Simulation Type of study: Diagnostic_studies / Observational_studies / Prognostic_studies / Risk_factors_studies / Screening_studies Limits: Animals / Humans Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2015 Type: Article Affiliation country: Sweden

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