{"id":"https://openalex.org/W2077074520","doi":"https://doi.org/10.1021/acs.jcim.5b00066","title":"Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A \u03b2-Adrenoceptor Case Study","display_name":"Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A \u03b2-Adrenoceptor Case Study","publication_year":2015,"publication_date":"2015-04-07","ids":{"openalex":"https://openalex.org/W2077074520","doi":"https://doi.org/10.1021/acs.jcim.5b00066","mag":"2077074520","pmid":"https://pubmed.ncbi.nlm.nih.gov/25848966"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00066","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00066","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","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":true,"oa_status":"green","oa_url":"https://research.vu.nl/en/publications/bc6f3795-c3de-4dd2-9205-f9e7ab67d242","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5031922601","display_name":"Albert J. Kooistra","orcid":"https://orcid.org/0000-0001-5514-6021"},"institutions":[{"id":"https://openalex.org/I865915315","display_name":"Vrije Universiteit Amsterdam","ror":"https://ror.org/008xxew50","country_code":"NL","type":"education","lineage":["https://openalex.org/I865915315"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Albert J. Kooistra","raw_affiliation_strings":["Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Division of Medicinal Chemistry, Faculty of Science, VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Division of Medicinal Chemistry, Faculty of Science, VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands","institution_ids":["https://openalex.org/I865915315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087896916","display_name":"Rob Leurs","orcid":"https://orcid.org/0000-0003-1354-2848"},"institutions":[{"id":"https://openalex.org/I865915315","display_name":"Vrije Universiteit Amsterdam","ror":"https://ror.org/008xxew50","country_code":"NL","type":"education","lineage":["https://openalex.org/I865915315"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Rob Leurs","raw_affiliation_strings":["Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Division of Medicinal Chemistry, Faculty of Science, VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Division of Medicinal Chemistry, Faculty of Science, VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands","institution_ids":["https://openalex.org/I865915315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044455499","display_name":"Iwan J. P. de Esch","orcid":"https://orcid.org/0000-0002-1969-0238"},"institutions":[{"id":"https://openalex.org/I865915315","display_name":"Vrije Universiteit Amsterdam","ror":"https://ror.org/008xxew50","country_code":"NL","type":"education","lineage":["https://openalex.org/I865915315"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Iwan J. P. de Esch","raw_affiliation_strings":["Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Division of Medicinal Chemistry, Faculty of Science, VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Division of Medicinal Chemistry, Faculty of Science, VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands","institution_ids":["https://openalex.org/I865915315"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020226245","display_name":"Chris de Graaf","orcid":"https://orcid.org/0000-0002-1226-2150"},"institutions":[{"id":"https://openalex.org/I865915315","display_name":"Vrije Universiteit Amsterdam","ror":"https://ror.org/008xxew50","country_code":"NL","type":"education","lineage":["https://openalex.org/I865915315"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Chris de Graaf","raw_affiliation_strings":["Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Division of Medicinal Chemistry, Faculty of Science, VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Division of Medicinal Chemistry, Faculty of Science, VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands","institution_ids":["https://openalex.org/I865915315"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5031922601"],"corresponding_institution_ids":["https://openalex.org/I865915315"],"apc_list":null,"apc_paid":null,"fwci":3.264,"has_fulltext":false,"cited_by_count":56,"citation_normalized_percentile":{"value":0.92600344,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"55","issue":"5","first_page":"1045","last_page":"1061"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9968000054359436,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10814","display_name":"Neuropeptides and Animal Physiology","score":0.9958000183105469,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/adrenergic-receptor","display_name":"Adrenergic receptor","score":0.5635853409767151},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.532682478427887},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.4861585795879364},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.4850553572177887},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4164774715900421},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.34919002652168274},{"id":"https://openalex.org/keywords/internal-medicine","display_name":"Internal medicine","score":0.33664003014564514},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.2743270993232727},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.26547637581825256},{"id":"https://openalex.org/keywords/cell-biology","display_name":"Cell biology","score":0.24710100889205933},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.22630921006202698}],"concepts":[{"id":"https://openalex.org/C40465926","wikidata":"https://www.wikidata.org/wiki/Q410568","display_name":"Adrenergic receptor","level":3,"score":0.5635853409767151},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.532682478427887},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.4861585795879364},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.4850553572177887},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4164774715900421},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.34919002652168274},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.33664003014564514},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.2743270993232727},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.26547637581825256},{"id":"https://openalex.org/C95444343","wikidata":"https://www.wikidata.org/wiki/Q7141","display_name":"Cell biology","level":1,"score":0.24710100889205933},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.22630921006202698}],"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":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","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":"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":"D018342","descriptor_name":"Receptors, Adrenergic, beta-1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018342","descriptor_name":"Receptors, Adrenergic, beta-1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018342","descriptor_name":"Receptors, Adrenergic, beta-1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018342","descriptor_name":"Receptors, Adrenergic, beta-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018342","descriptor_name":"Receptors, Adrenergic, beta-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018342","descriptor_name":"Receptors, Adrenergic, beta-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D058665","descriptor_name":"Adrenergic beta-1 Receptor Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058665","descriptor_name":"Adrenergic beta-1 Receptor Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058665","descriptor_name":"Adrenergic beta-1 Receptor Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058665","descriptor_name":"Adrenergic beta-1 Receptor Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058665","descriptor_name":"Adrenergic beta-1 Receptor Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058665","descriptor_name":"Adrenergic beta-1 Receptor Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058666","descriptor_name":"Adrenergic beta-2 Receptor Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058666","descriptor_name":"Adrenergic beta-2 Receptor Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058666","descriptor_name":"Adrenergic beta-2 Receptor Agonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058666","descriptor_name":"Adrenergic beta-2 Receptor Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058666","descriptor_name":"Adrenergic beta-2 Receptor Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058666","descriptor_name":"Adrenergic beta-2 Receptor Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058671","descriptor_name":"Adrenergic beta-1 Receptor Antagonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058671","descriptor_name":"Adrenergic beta-1 Receptor Antagonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058671","descriptor_name":"Adrenergic beta-1 Receptor Antagonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058671","descriptor_name":"Adrenergic beta-1 Receptor Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058671","descriptor_name":"Adrenergic beta-1 Receptor Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058671","descriptor_name":"Adrenergic beta-1 Receptor Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058672","descriptor_name":"Adrenergic beta-2 Receptor Antagonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058672","descriptor_name":"Adrenergic beta-2 Receptor Antagonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058672","descriptor_name":"Adrenergic beta-2 Receptor Antagonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D058672","descriptor_name":"Adrenergic beta-2 Receptor Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058672","descriptor_name":"Adrenergic beta-2 Receptor Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D058672","descriptor_name":"Adrenergic beta-2 Receptor Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.5b00066","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00066","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:25848966","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25848966","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:research.vu.nl:openaire/bc6f3795-c3de-4dd2-9205-f9e7ab67d242","is_oa":true,"landing_page_url":"https://research.vu.nl/en/publications/bc6f3795-c3de-4dd2-9205-f9e7ab67d242","pdf_url":null,"source":{"id":"https://openalex.org/S4306401107","display_name":"VU Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I865915315","host_organization_name":"Vrije Universiteit Amsterdam","host_organization_lineage":["https://openalex.org/I865915315"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Kooistra, A J, Leurs, R, De Esch, I J P & de Graaf, C 2015, 'Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function : A \u03b2-Adrenoceptor Case Study', Journal of Chemical Information and Modeling, vol. 55, no. 5, pp. 1045-61. https://doi.org/10.1021/acs.jcim.5b00066","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:research.vu.nl:openaire_cris_publications/bc6f3795-c3de-4dd2-9205-f9e7ab67d242","is_oa":true,"landing_page_url":"https://hdl.handle.net/1871.1/bc6f3795-c3de-4dd2-9205-f9e7ab67d242","pdf_url":null,"source":{"id":"https://openalex.org/S4306401107","display_name":"VU Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I865915315","host_organization_name":"Vrije Universiteit Amsterdam","host_organization_lineage":["https://openalex.org/I865915315"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Kooistra, A J, Leurs, R, De Esch, I J P & de Graaf, C 2015, 'Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function : A \u03b2-Adrenoceptor Case Study', Journal of Chemical Information and Modeling, vol. 55, no. 5, pp. 1045-61. https://doi.org/10.1021/acs.jcim.5b00066","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"pmh:oai:research.vu.nl:openaire/bc6f3795-c3de-4dd2-9205-f9e7ab67d242","is_oa":true,"landing_page_url":"https://research.vu.nl/en/publications/bc6f3795-c3de-4dd2-9205-f9e7ab67d242","pdf_url":null,"source":{"id":"https://openalex.org/S4306401107","display_name":"VU Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I865915315","host_organization_name":"Vrije Universiteit Amsterdam","host_organization_lineage":["https://openalex.org/I865915315"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Kooistra, A J, Leurs, R, De Esch, I J P & de Graaf, C 2015, 'Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function : A \u03b2-Adrenoceptor Case Study', Journal of Chemical Information and Modeling, vol. 55, no. 5, pp. 1045-61. https://doi.org/10.1021/acs.jcim.5b00066","raw_type":"info:eu-repo/semantics/publishedVersion"},"sustainable_development_goals":[{"score":0.6800000071525574,"id":"https://metadata.un.org/sdg/16","display_name":"Peace, Justice and strong institutions"}],"awards":[{"id":"https://openalex.org/G4400516403","display_name":null,"funder_award_id":"700.59.408","funder_id":"https://openalex.org/F4320321800","funder_display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek"},{"id":"https://openalex.org/G7028599620","display_name":null,"funder_award_id":"TOP PUNT","funder_id":"https://openalex.org/F4320321800","funder_display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek"}],"funders":[{"id":"https://openalex.org/F4320321800","display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","ror":"https://ror.org/04jsz6e67"},{"id":"https://openalex.org/F4320334626","display_name":"Medical Research Council","ror":"https://ror.org/03x94j517"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":134,"referenced_works":["https://openalex.org/W1481471030","https://openalex.org/W1496196816","https://openalex.org/W1531401772","https://openalex.org/W1548131418","https://openalex.org/W1588194000","https://openalex.org/W1590976499","https://openalex.org/W1633206839","https://openalex.org/W1825353903","https://openalex.org/W1833104430","https://openalex.org/W1908561802","https://openalex.org/W1964626085","https://openalex.org/W1965682520","https://openalex.org/W1965822917","https://openalex.org/W1966041739","https://openalex.org/W1968854375","https://openalex.org/W1969027187","https://openalex.org/W1969344942","https://openalex.org/W1970613671","https://openalex.org/W1972513389","https://openalex.org/W1975436091","https://openalex.org/W1975740938","https://openalex.org/W1976975058","https://openalex.org/W1977759779","https://openalex.org/W1979166300","https://openalex.org/W1979453000","https://openalex.org/W1979728801","https://openalex.org/W1980826665","https://openalex.org/W1980962873","https://openalex.org/W1984457039","https://openalex.org/W1985048337","https://openalex.org/W1988437166","https://openalex.org/W1988477436","https://openalex.org/W1989855172","https://openalex.org/W1998273363","https://openalex.org/W1999118725","https://openalex.org/W2000046288","https://openalex.org/W2000716491","https://openalex.org/W2000744122","https://openalex.org/W2001137100","https://openalex.org/W2001330163","https://openalex.org/W2001816314","https://openalex.org/W2003620627","https://openalex.org/W2003750251","https://openalex.org/W2004549182","https://openalex.org/W2005386196","https://openalex.org/W2006998486","https://openalex.org/W2008728387","https://openalex.org/W2008732224","https://openalex.org/W2010379115","https://openalex.org/W2011522291","https://openalex.org/W2017713787","https://openalex.org/W2020125455","https://openalex.org/W2020288705","https://openalex.org/W2020601776","https://openalex.org/W2025547640","https://openalex.org/W2026501736","https://openalex.org/W2030426217","https://openalex.org/W2036833206","https://openalex.org/W2038647219","https://openalex.org/W2039478502","https://openalex.org/W2041877730","https://openalex.org/W2043209972","https://openalex.org/W2043313133","https://openalex.org/W2043360059","https://openalex.org/W2047038784","https://openalex.org/W2047567287","https://openalex.org/W2050456292","https://openalex.org/W2051994079","https://openalex.org/W2052030759","https://openalex.org/W2052936367","https://openalex.org/W2053549636","https://openalex.org/W2054394185","https://openalex.org/W2057109333","https://openalex.org/W2058433776","https://openalex.org/W2060874643","https://openalex.org/W2063287670","https://openalex.org/W2063732415","https://openalex.org/W2072735940","https://openalex.org/W2072748745","https://openalex.org/W2074370114","https://openalex.org/W2074783686","https://openalex.org/W2076481851","https://openalex.org/W2077627456","https://openalex.org/W2078719550","https://openalex.org/W2084485490","https://openalex.org/W2085451507","https://openalex.org/W2087276894","https://openalex.org/W2089969245","https://openalex.org/W2092318838","https://openalex.org/W2094777850","https://openalex.org/W2095100698","https://openalex.org/W2104477830","https://openalex.org/W2105221052","https://openalex.org/W2110032189","https://openalex.org/W2118333549","https://openalex.org/W2119199305","https://openalex.org/W2121473111","https://openalex.org/W2122434726","https://openalex.org/W2123563726","https://openalex.org/W2126474446","https://openalex.org/W2127248612","https://openalex.org/W2127739127","https://openalex.org/W2129637200","https://openalex.org/W2132746917","https://openalex.org/W2134118406","https://openalex.org/W2135817448","https://openalex.org/W2136009931","https://openalex.org/W2140690192","https://openalex.org/W2143482176","https://openalex.org/W2144799280","https://openalex.org/W2146239303","https://openalex.org/W2147196684","https://openalex.org/W2149963584","https://openalex.org/W2150934225","https://openalex.org/W2152630148","https://openalex.org/W2155547273","https://openalex.org/W2157687771","https://openalex.org/W2162439863","https://openalex.org/W2167857702","https://openalex.org/W2168007598","https://openalex.org/W2168045053","https://openalex.org/W2168833646","https://openalex.org/W2168966210","https://openalex.org/W2171107240","https://openalex.org/W2195116424","https://openalex.org/W2316003229","https://openalex.org/W2320859155","https://openalex.org/W2323576836","https://openalex.org/W2409167527","https://openalex.org/W2410339417","https://openalex.org/W2422751523","https://openalex.org/W2471437780","https://openalex.org/W4229695811","https://openalex.org/W4405989096"],"related_works":["https://openalex.org/W2355466661","https://openalex.org/W1968459159","https://openalex.org/W2188270127","https://openalex.org/W2362688502","https://openalex.org/W1979805200","https://openalex.org/W2217999767","https://openalex.org/W2047786118","https://openalex.org/W180942899","https://openalex.org/W2418899680","https://openalex.org/W163902894"],"abstract_inverted_index":{"The":[0,19,115],"spectacular":[1],"advances":[2],"in":[3,109,197,219,313],"G-protein-coupled":[4],"receptor":[5,174],"(GPCR)":[6],"structure":[7,91],"determination":[8],"have":[9,227],"opened":[10],"up":[11],"new":[12,125,291],"possibilities":[13,67],"for":[14,142,177,183,232,248,264,273,277,296],"structure-based":[15,20,71,298],"GPCR":[16,35,74,301],"ligand":[17,25,75,195],"discovery.":[18],"prediction":[21,72],"of":[22,44,70,73,98,111,118,131,165,185,193,205,237,260,271,300,311],"whether":[23],"a":[24,145,245,282,304],"stimulates":[26],"(full/partial":[27],"agonist),":[28],"blocks":[29],"(antagonist),":[30],"or":[31],"reduces":[32],"(inverse":[33],"agonist)":[34],"signaling":[36],"activity":[37],"is,":[38],"however,":[39,190],"still":[40],"challenging.":[41],"A":[42],"total":[43],"31":[45],"\u03b21":[46],"(\u03b21R)":[47],"and":[48,58,68,105,134,179,235,240,243,275,307],"\u03b22":[49],"(\u03b22R)":[50],"adrenoceptor":[51],"crystal":[52,90],"structures,":[53,61],"including":[54],"antagonist,":[55],"inverse":[56],"agonist,":[57],"partial/full":[59,101,206,241],"agonist-bound":[60,220],"allowed":[62],"us":[63],"to":[64,93,215],"explore":[65],"the":[66,95,112,128,155,163,173,186,191,202,233,249,256,294,309],"limitations":[69],"function.":[76],"We":[77,226],"used":[78],"all":[79,87,265],"unique":[80,121],"protein-ligand":[81,167],"interaction":[82,168],"fingerprints":[83],"(IFPs)":[84],"derived":[85],"from":[86],"ligand-bound":[88],"\u03b2-adrenergic":[89],"monomers":[92],"post-process":[94,216],"docking":[96,187,217,315],"poses":[97,218],"known":[99],"\u03b21R/\u03b22R":[100,113],"agonists,":[102,104,242],"antagonists/inverse":[103,238],"physicochemically":[106],"similar":[107],"decoys":[108],"each":[110],"structures.":[114,225],"systematic":[116],"analysis":[117],"these":[119],"1920":[120],"IFP-structure":[122],"combinations":[123,231],"offered":[124],"insights":[126,292],"into":[127,293],"relative":[129],"impact":[130],"protein":[132],"conformation":[133,175],"IFP":[135,181,247],"scoring":[136,184,314],"on":[137,162,279],"selective":[138,203,297],"virtual":[139],"screening":[140],"(VS)":[141],"ligands":[143,153,302],"with":[144,154,303],"specific":[146,194],"functional":[147],"effect.":[148],"Our":[149],"studies":[150],"show":[151],"that":[152,254],"same":[156],"function":[157,306],"can":[158,208],"be":[159,209],"efficiently":[160],"classified":[161],"basis":[164],"their":[166],"profile.":[169],"Small":[170],"differences":[171],"between":[172],"(used":[176,182],"docking)":[178],"reference":[180],"poses)":[188],"determine,":[189],"enrichment":[192,204,269],"types":[196],"VS":[198],"hit":[199],"lists.":[200],"Interestingly,":[201],"agonists":[207,261,274],"achieved":[210],"by":[211],"using":[212],"agonist":[213,239,252],"IFPs":[214,312],"as":[221,223],"well":[222],"antagonist-bound":[224],"identified":[228],"optimal":[229],"structure-IFP":[230],"identification":[234],"discrimination":[236],"defined":[244],"predicted":[246],"small":[250],"full":[251],"norepinephrine":[253],"gave":[255],"highest":[257],"retrieval":[258],"rate":[259],"over":[262],"antagonists":[263,278],"structures":[266],"(with":[267],"an":[268],"factor":[270],"46":[272],"8":[276],"average":[280],"at":[281],"1%":[283],"false-positive":[284],"rate).":[285],"This":[286],"\u03b2-adrenoceptor":[287],"case":[288],"study":[289],"provides":[290],"opportunities":[295],"discovery":[299],"desired":[305],"emphasizes":[308],"importance":[310],"poses.":[316]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":11},{"year":2016,"cited_by_count":9}],"updated_date":"2026-03-10T16:38:18.471706","created_date":"2025-10-10T00:00:00"}