{"id":"https://openalex.org/W1970968030","doi":"https://doi.org/10.1021/ci980410v","title":"Three-Dimensional Quantitative Structure\u2212Activity Relationships from Tuned Molecular Quantum Similarity Measures:\u2009 Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family","display_name":"Three-Dimensional Quantitative Structure\u2212Activity Relationships from Tuned Molecular Quantum Similarity Measures:\u2009 Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family","publication_year":1999,"publication_date":"1999-02-09","ids":{"openalex":"https://openalex.org/W1970968030","doi":"https://doi.org/10.1021/ci980410v","mag":"1970968030","pmid":"https://pubmed.ncbi.nlm.nih.gov/10192946"},"language":"en","primary_location":{"id":"doi:10.1021/ci980410v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci980410v","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5007452321","display_name":"David Robert","orcid":null},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"Universitat de Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"David Robert","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110623169","display_name":"Llu\u0131\u0301s Amat","orcid":null},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"Universitat de Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Llu\u00eds Amat","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015514236","display_name":"Ramon Carb\u00f3\u2010Dorca","orcid":"https://orcid.org/0000-0002-9219-0686"},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"Universitat de Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Ramon Carb\u00f3-Dorca","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain","institution_ids":["https://openalex.org/I251424209"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":16.1671,"has_fulltext":false,"cited_by_count":94,"citation_normalized_percentile":{"value":0.99584781,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"39","issue":"2","first_page":"333","last_page":"344"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9933000206947327,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/steroid","display_name":"Steroid","score":0.5621201395988464},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5451861619949341},{"id":"https://openalex.org/keywords/transcortin","display_name":"Transcortin","score":0.5258194208145142},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.46222957968711853},{"id":"https://openalex.org/keywords/globulin","display_name":"Globulin","score":0.45756796002388},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.412627249956131},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3873003423213959},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.27996939420700073},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.26330292224884033},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.17641332745552063},{"id":"https://openalex.org/keywords/endocrinology","display_name":"Endocrinology","score":0.13346678018569946},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.12005582451820374},{"id":"https://openalex.org/keywords/hormone","display_name":"Hormone","score":0.0910092294216156}],"concepts":[{"id":"https://openalex.org/C2780902042","wikidata":"https://www.wikidata.org/wiki/Q177911","display_name":"Steroid","level":3,"score":0.5621201395988464},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5451861619949341},{"id":"https://openalex.org/C90134679","wikidata":"https://www.wikidata.org/wiki/Q416227","display_name":"Transcortin","level":3,"score":0.5258194208145142},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46222957968711853},{"id":"https://openalex.org/C81358767","wikidata":"https://www.wikidata.org/wiki/Q321710","display_name":"Globulin","level":2,"score":0.45756796002388},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.412627249956131},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3873003423213959},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.27996939420700073},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.26330292224884033},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.17641332745552063},{"id":"https://openalex.org/C134018914","wikidata":"https://www.wikidata.org/wiki/Q162606","display_name":"Endocrinology","level":1,"score":0.13346678018569946},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.12005582451820374},{"id":"https://openalex.org/C71315377","wikidata":"https://www.wikidata.org/wiki/Q11364","display_name":"Hormone","level":2,"score":0.0910092294216156},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013256","descriptor_name":"Steroids","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D014156","descriptor_name":"Transcortin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014156","descriptor_name":"Transcortin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014156","descriptor_name":"Transcortin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci980410v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci980410v","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:10192946","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10192946","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W249200770","https://openalex.org/W370641869","https://openalex.org/W622493998","https://openalex.org/W646901735","https://openalex.org/W1520346077","https://openalex.org/W1524873219","https://openalex.org/W1549438041","https://openalex.org/W1966309719","https://openalex.org/W1966480733","https://openalex.org/W1970149395","https://openalex.org/W1971586330","https://openalex.org/W1972251822","https://openalex.org/W1973038589","https://openalex.org/W1973445429","https://openalex.org/W1982727795","https://openalex.org/W1985579466","https://openalex.org/W1993796189","https://openalex.org/W1995229172","https://openalex.org/W1998194343","https://openalex.org/W1998351517","https://openalex.org/W1998575348","https://openalex.org/W1998644178","https://openalex.org/W2004026774","https://openalex.org/W2010115581","https://openalex.org/W2014209007","https://openalex.org/W2026610312","https://openalex.org/W2028203732","https://openalex.org/W2030976617","https://openalex.org/W2034766522","https://openalex.org/W2035753486","https://openalex.org/W2050297026","https://openalex.org/W2053724851","https://openalex.org/W2060909974","https://openalex.org/W2063060349","https://openalex.org/W2068363924","https://openalex.org/W2071502647","https://openalex.org/W2073323016","https://openalex.org/W2076368829","https://openalex.org/W2077478903","https://openalex.org/W2085909738","https://openalex.org/W2086889150","https://openalex.org/W2087478056","https://openalex.org/W2092352937","https://openalex.org/W2096346796","https://openalex.org/W2109324847","https://openalex.org/W2110115173","https://openalex.org/W2120465759","https://openalex.org/W2141458678","https://openalex.org/W2147043735","https://openalex.org/W2166036342","https://openalex.org/W2216396831","https://openalex.org/W2492071349","https://openalex.org/W2503995074","https://openalex.org/W3005450376","https://openalex.org/W3095670620","https://openalex.org/W4235096090","https://openalex.org/W4242912218","https://openalex.org/W4302437350"],"related_works":["https://openalex.org/W207019144","https://openalex.org/W2059772457","https://openalex.org/W4292296636","https://openalex.org/W2059284950","https://openalex.org/W1992062279","https://openalex.org/W2029455723","https://openalex.org/W1963790256","https://openalex.org/W2090768198","https://openalex.org/W4206415530","https://openalex.org/W2089108696"],"abstract_inverted_index":{"Predictive":[0],"models":[1],"based":[2],"on":[3,91],"tuned":[4],"molecular":[5,43],"quantum":[6,49,66],"similarity":[7,50,67],"measures":[8,68],"and":[9],"their":[10],"application":[11],"to":[12,60,77],"obtain":[13],"quantitative":[14],"structure-activity":[15],"relationships":[16],"(QSAR)":[17],"are":[18],"described.":[19],"In":[20],"the":[21,24,78,92],"present":[22],"paper,":[23],"corticosteroid-binding":[25],"globulin":[26],"binding":[27],"affinity":[28],"of":[29,38],"a":[30,39,83],"31":[31],"steroid":[32],"family":[33],"is":[34,69],"studied":[35],"by":[36,63],"means":[37],"multilinear":[40],"regression":[41],"using":[42,64],"descriptors":[44],"derived":[45],"from":[46],"mixed":[47],"steric-electrostatic":[48],"matrixes":[51],"as":[52],"parameters,":[53],"obtaining":[54],"satisfactory":[55],"predictions.":[56],"A":[57],"systematic":[58],"procedure":[59],"treat":[61],"outliers":[62],"triple-density":[65],"also":[70],"presented.":[71],"This":[72],"method":[73],"depicts":[74],"an":[75],"alternative":[76],"grid-based":[79],"QSAR":[80],"techniques,":[81],"providing":[82],"consistent":[84],"approach":[85],"that":[86],"avoids":[87],"problematic":[88],"result":[89],"dependency":[90],"grid":[93],"parameters.":[94]},"counts_by_year":[{"year":2023,"cited_by_count":3},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}
