{"id":"https://openalex.org/W1988236102","doi":"https://doi.org/10.1021/ci8000265","title":"Homology Model-Based Virtual Screening for GPCR Ligands Using Docking and Target-Biased Scoring","display_name":"Homology Model-Based Virtual Screening for GPCR Ligands Using Docking and Target-Biased Scoring","publication_year":2008,"publication_date":"2008-04-26","ids":{"openalex":"https://openalex.org/W1988236102","doi":"https://doi.org/10.1021/ci8000265","mag":"1988236102","pmid":"https://pubmed.ncbi.nlm.nih.gov/18442221"},"language":"en","primary_location":{"id":"doi:10.1021/ci8000265","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci8000265","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/A5045919949","display_name":"Tanja Weil","orcid":"https://orcid.org/0000-0002-5906-7205"},"institutions":[{"id":"https://openalex.org/I4210145033","display_name":"MerLion Pharma (Germany)","ror":"https://ror.org/04kark913","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210145033"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tanja Weil","raw_affiliation_strings":["Chemical R&D, Merz Pharmaceuticals GmbH, Eckenheimer Landstrasse 100, D-60318 Frankfurt am Main, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical R&D, Merz Pharmaceuticals GmbH, Eckenheimer Landstrasse 100, D-60318 Frankfurt am Main, Germany","institution_ids":["https://openalex.org/I4210145033"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5090353467","display_name":"Steffen Renner","orcid":"https://orcid.org/0000-0002-0720-5629"},"institutions":[{"id":"https://openalex.org/I4210145033","display_name":"MerLion Pharma (Germany)","ror":"https://ror.org/04kark913","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210145033"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Steffen Renner","raw_affiliation_strings":["Chemical R&D, Merz Pharmaceuticals GmbH, Eckenheimer Landstrasse 100, D-60318 Frankfurt am Main, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical R&D, Merz Pharmaceuticals GmbH, Eckenheimer Landstrasse 100, D-60318 Frankfurt am Main, Germany","institution_ids":["https://openalex.org/I4210145033"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5090353467"],"corresponding_institution_ids":["https://openalex.org/I4210145033"],"apc_list":null,"apc_paid":null,"fwci":4.8139,"has_fulltext":false,"cited_by_count":65,"citation_normalized_percentile":{"value":0.95865702,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"48","issue":"5","first_page":"1104","last_page":"1117"},"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":0.9991999864578247,"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/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":0.9973000288009644,"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/docking","display_name":"Docking (animal)","score":0.7590695023536682},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7136884927749634},{"id":"https://openalex.org/keywords/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.7038886547088623},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.6448290348052979},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"Homology modeling","score":0.641348659992218},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.49142515659332275},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.40276896953582764},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.29223302006721497},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2766374945640564},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.2239583134651184},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.19320964813232422},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.17175453901290894},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.12700438499450684},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.07495370507240295}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7590695023536682},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7136884927749634},{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.7038886547088623},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.6448290348052979},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.641348659992218},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.49142515659332275},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.40276896953582764},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.29223302006721497},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2766374945640564},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.2239583134651184},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.19320964813232422},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.17175453901290894},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.12700438499450684},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.07495370507240295},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"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":"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":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D018094","descriptor_name":"Receptors, Metabotropic Glutamate","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018094","descriptor_name":"Receptors, Metabotropic Glutamate","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018094","descriptor_name":"Receptors, Metabotropic Glutamate","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018094","descriptor_name":"Receptors, Metabotropic Glutamate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018094","descriptor_name":"Receptors, Metabotropic Glutamate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018094","descriptor_name":"Receptors, Metabotropic Glutamate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018094","descriptor_name":"Receptors, Metabotropic Glutamate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018094","descriptor_name":"Receptors, Metabotropic Glutamate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018094","descriptor_name":"Receptors, Metabotropic Glutamate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","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":"D064529","descriptor_name":"Receptor, Metabotropic Glutamate 5","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D064529","descriptor_name":"Receptor, Metabotropic Glutamate 5","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D064529","descriptor_name":"Receptor, Metabotropic Glutamate 5","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci8000265","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci8000265","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:18442221","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18442221","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":91,"referenced_works":["https://openalex.org/W1963941261","https://openalex.org/W1967039671","https://openalex.org/W1968071118","https://openalex.org/W1974240614","https://openalex.org/W1976005198","https://openalex.org/W1979060714","https://openalex.org/W1981076832","https://openalex.org/W1981479484","https://openalex.org/W1981608946","https://openalex.org/W1985300726","https://openalex.org/W1986240377","https://openalex.org/W1986568494","https://openalex.org/W1988564488","https://openalex.org/W1990472384","https://openalex.org/W1993452491","https://openalex.org/W1994397210","https://openalex.org/W2001311316","https://openalex.org/W2003194288","https://openalex.org/W2003455779","https://openalex.org/W2008005113","https://openalex.org/W2008162623","https://openalex.org/W2009423060","https://openalex.org/W2010379115","https://openalex.org/W2012666355","https://openalex.org/W2021269933","https://openalex.org/W2024011576","https://openalex.org/W2026654481","https://openalex.org/W2034588837","https://openalex.org/W2043360059","https://openalex.org/W2046325265","https://openalex.org/W2047509756","https://openalex.org/W2049120571","https://openalex.org/W2050645058","https://openalex.org/W2051261289","https://openalex.org/W2055491900","https://openalex.org/W2055672066","https://openalex.org/W2062248967","https://openalex.org/W2062516070","https://openalex.org/W2064493298","https://openalex.org/W2065399310","https://openalex.org/W2065471255","https://openalex.org/W2068487566","https://openalex.org/W2071203240","https://openalex.org/W2073338384","https://openalex.org/W2074370114","https://openalex.org/W2074562127","https://openalex.org/W2078534481","https://openalex.org/W2086787471","https://openalex.org/W2087302012","https://openalex.org/W2087497348","https://openalex.org/W2089877233","https://openalex.org/W2091770061","https://openalex.org/W2094657212","https://openalex.org/W2096047184","https://openalex.org/W2096729078","https://openalex.org/W2098971704","https://openalex.org/W2102475066","https://openalex.org/W2104477830","https://openalex.org/W2113521438","https://openalex.org/W2114779636","https://openalex.org/W2123540340","https://openalex.org/W2126249062","https://openalex.org/W2126987855","https://openalex.org/W2127570942","https://openalex.org/W2127758174","https://openalex.org/W2129637200","https://openalex.org/W2130727883","https://openalex.org/W2133524076","https://openalex.org/W2133773344","https://openalex.org/W2138641917","https://openalex.org/W2141805222","https://openalex.org/W2142820798","https://openalex.org/W2143482176","https://openalex.org/W2144069692","https://openalex.org/W2145722722","https://openalex.org/W2146239303","https://openalex.org/W2149963584","https://openalex.org/W2150448038","https://openalex.org/W2162052906","https://openalex.org/W2167710978","https://openalex.org/W2178774700","https://openalex.org/W2178903223","https://openalex.org/W2180638588","https://openalex.org/W2180683208","https://openalex.org/W2208175234","https://openalex.org/W2211136176","https://openalex.org/W2215520647","https://openalex.org/W2275714744","https://openalex.org/W2311816167","https://openalex.org/W2320034101","https://openalex.org/W2952181316"],"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/W2336040088","https://openalex.org/W2130031978","https://openalex.org/W2105416365"],"abstract_inverted_index":{"The":[0,95,116],"current":[1],"study":[2],"investigates":[3],"the":[4,12,47,56,88,103,126,136,142,146,153,157],"combination":[5],"of":[6,14,46,87,97,145],"two":[7],"recently":[8],"reported":[9],"techniques":[10],"for":[11,19,60,85,165],"improvement":[13],"homology":[15,27],"model-based":[16],"virtual":[17,68,82,169],"screening":[18,83],"G-protein":[20],"coupled":[21],"receptor":[22,33,57,91],"(GPCR)":[23],"ligands.":[24,48],"First,":[25],"ligand-supported":[26],"modeling":[28],"was":[29,78],"used":[30],"to":[31,55,102,119,125,159],"generate":[32],"models":[34],"that":[35,152],"were":[36,58,100,138],"in":[37,80],"agreement":[38],"with":[39],"mutagenesis":[40],"data":[41],"and":[42,62,114],"structure-activity":[43],"relationship":[44],"information":[45],"Second,":[49],"interaction":[50,72],"patterns":[51],"from":[52,66],"known":[53],"ligands":[54],"applied":[59],"scoring":[61,108,128,134],"rank":[63],"ordering":[64],"compounds":[65],"a":[67,132,162],"library":[69],"using":[70,131],"ligand-receptor":[71],"fingerprint-based":[73],"similarity":[74],"(IFS).":[75],"Our":[76,149],"approach":[77,99,155],"evaluated":[79],"retrospective":[81],"experiments":[84],"antagonists":[86],"metabotropic":[89],"glutamate":[90],"(mGluR)":[92],"subtype":[93],"5.":[94],"results":[96,104,137,150],"our":[98],"compared":[101],"obtained":[105],"by":[106],"conventional":[107],"functions":[109],"(Dock-Score,":[110],"PMF-Score,":[111],"Gold-Score,":[112],"ChemScore,":[113],"FlexX-Score).":[115],"IFS":[117],"lead":[118],"significantly":[120],"higher":[121],"enrichment":[122],"rates,":[123],"relative":[124],"competing":[127],"functions.":[129],"Though":[130],"target-biased":[133],"approach,":[135],"not":[139],"biased":[140],"toward":[141],"chemical":[143],"classes":[144],"reference":[147],"structures.":[148],"indicate":[151],"presented":[154],"has":[156],"potential":[158],"serve":[160],"as":[161],"general":[163],"setup":[164],"successful":[166],"structure-based":[167],"GPCR":[168],"screening.":[170]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":5},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":8}],"updated_date":"2026-08-08T01:25:22.217667","created_date":"2025-10-10T00:00:00"}
