{"id":"https://openalex.org/W2003750251","doi":"https://doi.org/10.1021/ci500639g","title":"Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A<sub>2A</sub> Adenosine Receptor","display_name":"Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A<sub>2A</sub> Adenosine Receptor","publication_year":2015,"publication_date":"2015-01-26","ids":{"openalex":"https://openalex.org/W2003750251","doi":"https://doi.org/10.1021/ci500639g","mag":"2003750251","pmid":"https://pubmed.ncbi.nlm.nih.gov/25625646"},"language":"en","primary_location":{"id":"doi:10.1021/ci500639g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500639g","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038848400","display_name":"David Rodr\u00edguez","orcid":"https://orcid.org/0000-0001-5745-4968"},"institutions":[{"id":"https://openalex.org/I4210103991","display_name":"Swedish e-Science Research Centre","ror":"https://ror.org/01e59yk92","country_code":"SE","type":"facility","lineage":["https://openalex.org/I4210103991"]},{"id":"https://openalex.org/I2800139495","display_name":"Science for Life Laboratory","ror":"https://ror.org/04ev03g22","country_code":"SE","type":"facility","lineage":["https://openalex.org/I2800139495"]},{"id":"https://openalex.org/I161593684","display_name":"Stockholm University","ror":"https://ror.org/05f0yaq80","country_code":"SE","type":"education","lineage":["https://openalex.org/I161593684"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"David Rodr\u00edguez","raw_affiliation_strings":["Department\rof Biochemistry and Biophysics and Center for Biomembrane Research, Stockholm University, SE-106 91 Stockholm, Sweden","Science\rfor Life Laboratory, Stockholm University, Box 1031, SE-171 21 Solna, Sweden","Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm, Sweden","Science for Life Laboratory, Stockholm University, Box 1031 SE-171 21 Solna, Sweden"],"affiliations":[{"raw_affiliation_string":"Department\rof Biochemistry and Biophysics and Center for Biomembrane Research, Stockholm University, SE-106 91 Stockholm, Sweden","institution_ids":["https://openalex.org/I161593684"]},{"raw_affiliation_string":"Science\rfor Life Laboratory, Stockholm University, Box 1031, SE-171 21 Solna, Sweden","institution_ids":["https://openalex.org/I2800139495","https://openalex.org/I161593684"]},{"raw_affiliation_string":"Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm, Sweden","institution_ids":["https://openalex.org/I4210103991"]},{"raw_affiliation_string":"Science for Life Laboratory, Stockholm University, Box 1031 SE-171 21 Solna, Sweden","institution_ids":["https://openalex.org/I2800139495","https://openalex.org/I161593684"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001924153","display_name":"Zhang-Guo Gao","orcid":null},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210090567","display_name":"National Institute of Diabetes and Digestive and Kidney Diseases","ror":"https://ror.org/00adh9b73","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210090567"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zhang-Guo Gao","raw_affiliation_strings":["Molecular\rRecognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States"],"affiliations":[{"raw_affiliation_string":"Molecular\rRecognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States","institution_ids":["https://openalex.org/I4210090567","https://openalex.org/I1299303238"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048434672","display_name":"Steven M. Moss","orcid":"https://orcid.org/0000-0001-6683-8197"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210090567","display_name":"National Institute of Diabetes and Digestive and Kidney Diseases","ror":"https://ror.org/00adh9b73","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210090567"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Steven M. Moss","raw_affiliation_strings":["Molecular\rRecognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States"],"affiliations":[{"raw_affiliation_string":"Molecular\rRecognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States","institution_ids":["https://openalex.org/I4210090567","https://openalex.org/I1299303238"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091587615","display_name":"Kenneth A. Jacobson","orcid":"https://orcid.org/0000-0001-8104-1493"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210090567","display_name":"National Institute of Diabetes and Digestive and Kidney Diseases","ror":"https://ror.org/00adh9b73","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210090567"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kenneth A. Jacobson","raw_affiliation_strings":["Molecular\rRecognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States"],"affiliations":[{"raw_affiliation_string":"Molecular\rRecognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States","institution_ids":["https://openalex.org/I4210090567","https://openalex.org/I1299303238"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075811022","display_name":"Jens Carlsson","orcid":"https://orcid.org/0000-0003-4623-2977"},"institutions":[{"id":"https://openalex.org/I2800139495","display_name":"Science for Life Laboratory","ror":"https://ror.org/04ev03g22","country_code":"SE","type":"facility","lineage":["https://openalex.org/I2800139495"]},{"id":"https://openalex.org/I161593684","display_name":"Stockholm University","ror":"https://ror.org/05f0yaq80","country_code":"SE","type":"education","lineage":["https://openalex.org/I161593684"]},{"id":"https://openalex.org/I4210103991","display_name":"Swedish e-Science Research Centre","ror":"https://ror.org/01e59yk92","country_code":"SE","type":"facility","lineage":["https://openalex.org/I4210103991"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Jens Carlsson","raw_affiliation_strings":["Department\rof Biochemistry and Biophysics and Center for Biomembrane Research, Stockholm University, SE-106 91 Stockholm, Sweden","Science\rfor Life Laboratory, Stockholm University, Box 1031, SE-171 21 Solna, Sweden","Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm, Sweden"],"affiliations":[{"raw_affiliation_string":"Department\rof Biochemistry and Biophysics and Center for Biomembrane Research, Stockholm University, SE-106 91 Stockholm, Sweden","institution_ids":["https://openalex.org/I161593684"]},{"raw_affiliation_string":"Science\rfor Life Laboratory, Stockholm University, Box 1031, SE-171 21 Solna, Sweden","institution_ids":["https://openalex.org/I2800139495","https://openalex.org/I161593684"]},{"raw_affiliation_string":"Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm, Sweden","institution_ids":["https://openalex.org/I4210103991"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5038848400"],"corresponding_institution_ids":["https://openalex.org/I161593684","https://openalex.org/I2800139495","https://openalex.org/I4210103991"],"apc_list":null,"apc_paid":null,"fwci":5.724,"has_fulltext":false,"cited_by_count":71,"citation_normalized_percentile":{"value":0.96746151,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"55","issue":"3","first_page":"550","last_page":"563"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10814","display_name":"Neuropeptides and Animal Physiology","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9983000159263611,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.8168285489082336},{"id":"https://openalex.org/keywords/agonist","display_name":"Agonist","score":0.7528026103973389},{"id":"https://openalex.org/keywords/adenosine-receptor","display_name":"Adenosine receptor","score":0.7353392243385315},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.5765964388847351},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5764229893684387},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5524689555168152},{"id":"https://openalex.org/keywords/adenosine","display_name":"Adenosine","score":0.47997570037841797},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.45734903216362},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4426661431789398},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4403392970561981},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.41183674335479736},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2991102337837219},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.24051055312156677},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.15791594982147217}],"concepts":[{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.8168285489082336},{"id":"https://openalex.org/C2778938600","wikidata":"https://www.wikidata.org/wiki/Q389934","display_name":"Agonist","level":3,"score":0.7528026103973389},{"id":"https://openalex.org/C67907053","wikidata":"https://www.wikidata.org/wiki/Q356147","display_name":"Adenosine receptor","level":4,"score":0.7353392243385315},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.5765964388847351},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5764229893684387},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5524689555168152},{"id":"https://openalex.org/C2776991684","wikidata":"https://www.wikidata.org/wiki/Q190012","display_name":"Adenosine","level":2,"score":0.47997570037841797},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.45734903216362},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4426661431789398},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4403392970561981},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.41183674335479736},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2991102337837219},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.24051055312156677},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.15791594982147217},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003412","descriptor_name":"Cricetulus","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003412","descriptor_name":"Cricetulus","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003412","descriptor_name":"Cricetulus","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003412","descriptor_name":"Cricetulus","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016466","descriptor_name":"CHO Cells","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D016466","descriptor_name":"CHO Cells","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D016466","descriptor_name":"CHO Cells","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D016466","descriptor_name":"CHO Cells","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058908","descriptor_name":"Adenosine A2 Receptor Agonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci500639g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500639g","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:25625646","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25625646","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:europepmc.org:3766047","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4474233","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.7900000214576721}],"awards":[],"funders":[{"id":"https://openalex.org/F4320318524","display_name":"Sven och Lilly Lawskis Fond f\u00f6r Naturvetenskaplig Forskning","ror":null},{"id":"https://openalex.org/F4320320940","display_name":"Stiftelsen f\u00f6r\u00a0Strategisk Forskning","ror":"https://ror.org/044wr7g58"},{"id":"https://openalex.org/F4320322327","display_name":"Knut och Alice Wallenbergs Stiftelse","ror":"https://ror.org/004hzzk67"},{"id":"https://openalex.org/F4320336380","display_name":"National Supercomputer Centre, Link\u00f6pings Universitet","ror":null},{"id":"https://openalex.org/F4320337357","display_name":"National Institute of Diabetes and Digestive and Kidney Diseases","ror":"https://ror.org/00adh9b73"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W1492655018","https://openalex.org/W1833104430","https://openalex.org/W1959100396","https://openalex.org/W1968319881","https://openalex.org/W1968682237","https://openalex.org/W1970613671","https://openalex.org/W1975391500","https://openalex.org/W1975740938","https://openalex.org/W1976975058","https://openalex.org/W1979046104","https://openalex.org/W1980962873","https://openalex.org/W1985048337","https://openalex.org/W1989497142","https://openalex.org/W1991387062","https://openalex.org/W1991465998","https://openalex.org/W1995608710","https://openalex.org/W2003620627","https://openalex.org/W2008624230","https://openalex.org/W2014055152","https://openalex.org/W2020577176","https://openalex.org/W2023958907","https://openalex.org/W2027065525","https://openalex.org/W2027482274","https://openalex.org/W2027640169","https://openalex.org/W2039399096","https://openalex.org/W2042115168","https://openalex.org/W2043209972","https://openalex.org/W2046625459","https://openalex.org/W2047567287","https://openalex.org/W2047710091","https://openalex.org/W2050470003","https://openalex.org/W2051820228","https://openalex.org/W2058835307","https://openalex.org/W2072756580","https://openalex.org/W2077427752","https://openalex.org/W2078374001","https://openalex.org/W2089243135","https://openalex.org/W2092930022","https://openalex.org/W2093777829","https://openalex.org/W2096541451","https://openalex.org/W2098661743","https://openalex.org/W2099900074","https://openalex.org/W2102513649","https://openalex.org/W2105850024","https://openalex.org/W2110791536","https://openalex.org/W2114650590","https://openalex.org/W2122434726","https://openalex.org/W2123563726","https://openalex.org/W2127116852","https://openalex.org/W2129157803","https://openalex.org/W2134427214","https://openalex.org/W2138512826","https://openalex.org/W2142322475","https://openalex.org/W2150934225","https://openalex.org/W2155524113","https://openalex.org/W2166864345","https://openalex.org/W2167857702","https://openalex.org/W2168634451","https://openalex.org/W2168833646","https://openalex.org/W2171955717","https://openalex.org/W2259582005","https://openalex.org/W2318824911","https://openalex.org/W2328303589"],"related_works":["https://openalex.org/W3030859185","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W1974998794","https://openalex.org/W2987313600","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2093426296","https://openalex.org/W1382943","https://openalex.org/W2336040088"],"abstract_inverted_index":{"Crystal":[0],"structures":[1,75],"of":[2,13,50,59,68,80,84,97,116,134,145,160,193],"G":[3],"protein-coupled":[4],"receptors":[5],"(GPCRs)":[6],"have":[7],"recently":[8],"revealed":[9],"the":[10,48,69,78,85,100,117,127,132,135,143,151,190],"molecular":[11],"basis":[12],"ligand":[14,153],"binding":[15],"and":[16,120,197],"activation,":[17],"which":[18,149],"has":[19],"provided":[20],"exciting":[21],"opportunities":[22],"for":[23,37,156,176,189,200],"structure-based":[24,109,201],"drug":[25,202],"design.":[26],"The":[27,102],"A2A":[28],"adenosine":[29],"receptor":[30,157],"(A2AAR)":[31],"is":[32,45],"a":[33,121,179],"promising":[34],"therapeutic":[35],"target":[36],"cardiovascular":[38],"diseases,":[39],"but":[40,95],"progress":[41],"in":[42,104,126],"this":[43,161],"area":[44],"limited":[46,113],"by":[47],"lack":[49],"novel":[51,194],"agonist":[52],"scaffolds.":[53],"We":[54],"carried":[55],"out":[56,83],"docking":[57],"screens":[58],"6.7":[60],"million":[61],"commercially":[62],"available":[63],"molecules":[64],"against":[65],"active-like":[66],"conformations":[67],"A2AAR":[70,93,195],"to":[71,91,140,163],"investigate":[72],"whether":[73],"these":[74,98],"could":[76],"guide":[77],"discovery":[79],"agonists.":[81],"Nine":[82],"20":[86],"predicted":[87],"agonists":[88,107,196],"were":[89],"confirmed":[90],"be":[92,174],"ligands,":[94],"none":[96],"activated":[99],"ARs.":[101],"difficulties":[103],"discovering":[105],"AR":[106,147],"using":[108],"methods":[110],"originated":[111],"from":[112],"atomic-level":[114],"understanding":[115],"activation":[118],"mechanism":[119],"chemical":[122],"bias":[123],"toward":[124],"antagonists":[125],"screened":[128,136],"library.":[129],"In":[130],"particular,":[131],"composition":[133],"library":[137,170],"was":[138],"found":[139],"strongly":[141],"reduce":[142],"likelihood":[144],"identifying":[146],"agonists,":[148],"reflected":[150],"high":[152],"complexity":[154],"required":[155],"activation.":[158],"Extension":[159],"analysis":[162],"other":[164],"pharmaceutically":[165],"relevant":[166],"GPCRs":[167],"suggested":[168],"that":[169],"screening":[171],"may":[172],"not":[173],"suitable":[175],"targets":[177],"requiring":[178],"complex":[180],"receptor-ligand":[181],"interaction":[182],"network.":[183],"Our":[184],"results":[185],"provide":[186],"specific":[187],"directions":[188],"future":[191],"development":[192],"general":[198],"strategies":[199],"discovery.":[203]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":11},{"year":2018,"cited_by_count":10},{"year":2017,"cited_by_count":9},{"year":2016,"cited_by_count":14},{"year":2015,"cited_by_count":5}],"updated_date":"2026-03-25T14:56:36.534964","created_date":"2016-06-24T00:00:00"}