{"id":"https://openalex.org/W2236757696","doi":"https://doi.org/10.1021/acs.jcim.5b00598","title":"Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments","display_name":"Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments","publication_year":2016,"publication_date":"2016-01-13","ids":{"openalex":"https://openalex.org/W2236757696","doi":"https://doi.org/10.1021/acs.jcim.5b00598","mag":"2236757696","pmid":"https://pubmed.ncbi.nlm.nih.gov/26760056"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00598","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00598","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/A5007747998","display_name":"\u00c1d\u00e1m A. Kelemen","orcid":"https://orcid.org/0009-0006-1564-5188"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"\u00c1d\u00e1m A. Kelemen","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041227433","display_name":"R\u00f3bert Kiss","orcid":"https://orcid.org/0000-0002-2879-6325"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"R\u00f3bert Kiss","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078470424","display_name":"Gy\u00f6rgy G. Ferenczy","orcid":"https://orcid.org/0000-0002-5771-4616"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gy\u00f6rgy G. Ferenczy","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063204806","display_name":"L\u00e1szl\u00f3 Kov\u00e1cs","orcid":"https://orcid.org/0000-0002-9032-402X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"L\u00e1szl\u00f3 Kov\u00e1cs","raw_affiliation_strings":["Infarmatik, Inc., 113 Barksdale Professional\rCenter, Newark, Delaware 19711, United States"],"affiliations":[{"raw_affiliation_string":"Infarmatik, Inc., 113 Barksdale Professional\rCenter, Newark, Delaware 19711, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030772258","display_name":"Be\u00e1ta Flachner","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Be\u00e1ta Flachner","raw_affiliation_strings":["TargetEx, Kft.; 4/a.\rK\u00e1polna k\u00f6z, Dunakeszi, 2120, Hungary"],"affiliations":[{"raw_affiliation_string":"TargetEx, Kft.; 4/a.\rK\u00e1polna k\u00f6z, Dunakeszi, 2120, Hungary","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003855205","display_name":"Zsolt L\u0151rincz","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zsolt L\u0151rincz","raw_affiliation_strings":["TargetEx, Kft.; 4/a.\rK\u00e1polna k\u00f6z, Dunakeszi, 2120, Hungary"],"affiliations":[{"raw_affiliation_string":"TargetEx, Kft.; 4/a.\rK\u00e1polna k\u00f6z, Dunakeszi, 2120, Hungary","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022888378","display_name":"Gy\u00f6rgy M. Keser\u0171","orcid":"https://orcid.org/0000-0003-1039-7809"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gy\u00f6rgy M. Keser\u0171","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5007747998"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.2662,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.8769097,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"56","issue":"2","first_page":"412","last_page":"422"},"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":0.9991000294685364,"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/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7586202621459961},{"id":"https://openalex.org/keywords/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.6781019568443298},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5497260689735413},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5253353118896484},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.4469180703163147},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4112658202648163},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3347039222717285},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3172655403614044},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.3105718493461609},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1607275903224945},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.15957531332969666}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7586202621459961},{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.6781019568443298},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5497260689735413},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5253353118896484},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.4469180703163147},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4112658202648163},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3347039222717285},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3172655403614044},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3105718493461609},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1607275903224945},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.15957531332969666},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000588","descriptor_name":"Amines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000588","descriptor_name":"Amines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000588","descriptor_name":"Amines","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D006224","descriptor_name":"Cricetinae","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006224","descriptor_name":"Cricetinae","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006224","descriptor_name":"Cricetinae","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016466","descriptor_name":"CHO Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016466","descriptor_name":"CHO Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016466","descriptor_name":"CHO Cells","qualifier_ui":null,"qualifier_name":null,"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":"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":3,"locations":[{"id":"doi:10.1021/acs.jcim.5b00598","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00598","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:26760056","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26760056","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:real.mtak.hu:46272","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306400081","display_name":"Repository of the Academy's Library (Library of the Hungarian Academy of Sciences)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210140733","host_organization_name":"Library and Information Centre of the Hungarian Academy of Sciences","host_organization_lineage":["https://openalex.org/I4210140733"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/17","score":0.4699999988079071,"display_name":"Partnerships for the goals"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W1799353131","https://openalex.org/W1825353903","https://openalex.org/W1874341760","https://openalex.org/W1969027187","https://openalex.org/W1969709762","https://openalex.org/W1979166300","https://openalex.org/W1998166222","https://openalex.org/W2003620627","https://openalex.org/W2006998486","https://openalex.org/W2012957359","https://openalex.org/W2015002796","https://openalex.org/W2020601776","https://openalex.org/W2039294854","https://openalex.org/W2039478502","https://openalex.org/W2043509228","https://openalex.org/W2051994079","https://openalex.org/W2054790479","https://openalex.org/W2060874643","https://openalex.org/W2061601726","https://openalex.org/W2072180710","https://openalex.org/W2074783686","https://openalex.org/W2078719550","https://openalex.org/W2104477830","https://openalex.org/W2104961861","https://openalex.org/W2107460409","https://openalex.org/W2113932501","https://openalex.org/W2114650590","https://openalex.org/W2127290087","https://openalex.org/W2130479394","https://openalex.org/W2133402952","https://openalex.org/W2149963584","https://openalex.org/W2157558738","https://openalex.org/W2168966210","https://openalex.org/W2172526128","https://openalex.org/W2191870413","https://openalex.org/W4239220259","https://openalex.org/W4243388171","https://openalex.org/W4250536210","https://openalex.org/W4251178435"],"related_works":["https://openalex.org/W1135792216","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2093426296","https://openalex.org/W2336040088","https://openalex.org/W2594726310"],"abstract_inverted_index":{"Aminergic":[0],"G-protein":[1],"coupled":[2],"receptors":[3,176],"(GPRCs)":[4],"represent":[5],"well-known":[6],"targets":[7,113],"of":[8,126,132,182,186],"central":[9],"nervous-system":[10],"related":[11],"diseases.":[12],"In":[13,165],"this":[14],"study":[15],"a":[16,75,148,157,209],"structure-based":[17],"consensus":[18,62,79,83],"virtual":[19,168,239],"screening":[20,109,233],"scheme":[21],"was":[22,65,104,144],"developed":[23,66],"for":[24,86,111,223],"designing":[25,224],"targeted":[26],"fragment":[27,163,169,229],"libraries":[28,230],"against":[29],"class":[30,226],"A":[31,61,227],"aminergic":[32,36,70,82,112,127],"GPCRs.":[33],"Nine":[34],"representative":[35],"GPCR":[37,228],"structures":[38,46],"were":[39,171],"selected":[40],"by":[41],"first":[42],"clustering":[43],"available":[44],"X-ray":[45],"and":[47,72,155,196,214],"then":[48],"choosing":[49],"the":[50,87,133,152,180,187,202,219],"one":[51],"in":[52,58,94,137,147,156,179,201,208],"each":[53],"cluster":[54],"that":[55,218],"performs":[56],"best":[57],"self-docking":[59],"calculations.":[60],"scoring":[63],"protocol":[64],"using":[67,123],"known":[68],"promiscuous":[69],"ligands":[71],"decoys":[73],"as":[74,97],"training":[76],"set.":[77],"The":[78,130],"score":[80],"(FrACS-fragment":[81],"score)":[84],"calculated":[85],"optimized":[88],"protein":[89],"ensemble":[90,125],"showed":[91,198],"improved":[92],"enrichments":[93,122],"most":[95],"cases":[96],"compared":[98],"to":[99],"stand-alone":[100],"structures.":[101,129],"Retrospective":[102],"validation":[103,150,159,167],"carried":[105],"out":[106,185],"on":[107,151,160,173],"public":[108],"data":[110],"(5-HT1":[114],"serotonin":[115,175],"receptor,":[116],"TA1":[117],"trace-amine":[118],"receptor)":[119],"showing":[120],"8-17-fold":[121],"an":[124,161],"receptor":[128],"performance":[131],"structure":[134],"based":[135],"FrACS":[136],"combination":[138],"with":[139],"our":[140],"ligand-based":[141],"prefilter":[142],"(FrAGS)":[143],"investigated":[145],"both":[146],"retrospective":[149,213],"ChEMBL":[153],"database":[154],"prospective":[158,166,215],"in-house":[162],"library.":[164],"hits":[170],"tested":[172,190],"5-HT6":[174],"not":[177],"involved":[178],"development":[181],"FrACS.":[183],"Six":[184],"36":[188],"experimentally":[189],"fragments":[191],"exhibited":[192],"remarkable":[193],"antagonist":[194],"efficacies,":[195],"4":[197],"IC50":[199],"values":[200],"low":[203],"micromolar":[204],"or":[205,238],"submicromolar":[206],"range":[207],"cell-based":[210],"assay.":[211],"Both":[212],"validations":[216],"revealed":[217],"methodology":[220],"is":[221],"suitable":[222],"focused":[225],"from":[231],"large":[232],"decks,":[234],"commercial":[235],"compound":[236],"collections,":[237],"databases.":[240]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":6}],"updated_date":"2026-04-17T18:11:37.981687","created_date":"2025-10-10T00:00:00"}