{"id":"https://openalex.org/W2216412246","doi":"https://doi.org/10.1021/ci600216h","title":"Refinement and Use of the Approximate Similarity in QSAR Models for Benzodiazepine Receptor Ligands","display_name":"Refinement and Use of the Approximate Similarity in QSAR Models for Benzodiazepine Receptor Ligands","publication_year":2006,"publication_date":"2006-08-29","ids":{"openalex":"https://openalex.org/W2216412246","doi":"https://doi.org/10.1021/ci600216h","mag":"2216412246","pmid":"https://pubmed.ncbi.nlm.nih.gov/16995733"},"language":"en","primary_location":{"id":"doi:10.1021/ci600216h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci600216h","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/A5110230709","display_name":"Manuel Urbano Cuadrado","orcid":null},"institutions":[{"id":"https://openalex.org/I4210088955","display_name":"Institut Catal\u00e0 d'Investigaci\u00f3 Qu\u00edmica","ror":"https://ror.org/013j2zh96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210088955","https://openalex.org/I4210132884","https://openalex.org/I4387153040"]},{"id":"https://openalex.org/I53110688","display_name":"University of C\u00f3rdoba","ror":"https://ror.org/05yc77b46","country_code":"ES","type":"education","lineage":["https://openalex.org/I53110688"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Manuel Urbano Cuadrado","raw_affiliation_strings":["Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans 16, E-43007 Tarragona, Spain, and Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans 16, E-43007 Tarragona, Spain, and Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain","institution_ids":["https://openalex.org/I4210088955","https://openalex.org/I53110688"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041078977","display_name":"Irene Luque Ruiz","orcid":"https://orcid.org/0000-0003-2996-7429"},"institutions":[{"id":"https://openalex.org/I4210088955","display_name":"Institut Catal\u00e0 d'Investigaci\u00f3 Qu\u00edmica","ror":"https://ror.org/013j2zh96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210088955","https://openalex.org/I4210132884","https://openalex.org/I4387153040"]},{"id":"https://openalex.org/I53110688","display_name":"University of C\u00f3rdoba","ror":"https://ror.org/05yc77b46","country_code":"ES","type":"education","lineage":["https://openalex.org/I53110688"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Irene Luque Ruiz","raw_affiliation_strings":["Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans 16, E-43007 Tarragona, Spain, and Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans 16, E-43007 Tarragona, Spain, and Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain","institution_ids":["https://openalex.org/I4210088955","https://openalex.org/I53110688"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5060638298","display_name":"Miguel \u00c1ngel G\u00f3mez\u2010Nieto","orcid":"https://orcid.org/0000-0002-1946-5495"},"institutions":[{"id":"https://openalex.org/I4210088955","display_name":"Institut Catal\u00e0 d'Investigaci\u00f3 Qu\u00edmica","ror":"https://ror.org/013j2zh96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210088955","https://openalex.org/I4210132884","https://openalex.org/I4387153040"]},{"id":"https://openalex.org/I53110688","display_name":"University of C\u00f3rdoba","ror":"https://ror.org/05yc77b46","country_code":"ES","type":"education","lineage":["https://openalex.org/I53110688"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Miguel \u00c1ngel G\u00f3mez-Nieto","raw_affiliation_strings":["Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans 16, E-43007 Tarragona, Spain, and Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans 16, E-43007 Tarragona, Spain, and Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain","institution_ids":["https://openalex.org/I4210088955","https://openalex.org/I53110688"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.3612,"has_fulltext":false,"cited_by_count":19,"citation_normalized_percentile":{"value":0.89079825,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"46","issue":"5","first_page":"2022","last_page":"2029"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9659000039100647,"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.942799985408783,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"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/similarity","display_name":"Similarity (geometry)","score":0.8591530323028564},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7827289700508118},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4782249629497528},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4762416183948517},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.4543643593788147},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4294036626815796},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.41760754585266113},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3152921497821808},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.22734585404396057},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.09551927447319031}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.8591530323028564},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7827289700508118},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4782249629497528},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4762416183948517},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4543643593788147},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4294036626815796},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.41760754585266113},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3152921497821808},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.22734585404396057},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09551927447319031},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci600216h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci600216h","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:16995733","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16995733","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":[{"id":"https://metadata.un.org/sdg/16","display_name":"Peace, Justice and strong institutions","score":0.6000000238418579}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W623814603","https://openalex.org/W1516720576","https://openalex.org/W1982985811","https://openalex.org/W1997013261","https://openalex.org/W2011606734","https://openalex.org/W2011703862","https://openalex.org/W2024044281","https://openalex.org/W2033983313","https://openalex.org/W2052008210","https://openalex.org/W2067642251","https://openalex.org/W2087661061","https://openalex.org/W2096729078","https://openalex.org/W2116342920","https://openalex.org/W2123529293","https://openalex.org/W2154117231","https://openalex.org/W2210058933","https://openalex.org/W4313259252"],"related_works":["https://openalex.org/W1518515965","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W1978931025","https://openalex.org/W3149724803","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W4379468083","https://openalex.org/W2155827364"],"abstract_inverted_index":{"Several":[0],"considerations":[1],"for":[2,19,58,79,110,124],"refining":[3],"the":[4,14,20,26,36,42,47,59,80,111,125,130],"approximate":[5,81],"similarity":[6,23,30,38,82,142],"measurements":[7,39],"have":[8],"been":[9],"introduced":[10],"in":[11,105,119],"this":[12],"paper:":[13],"use":[15],"of":[16,22,28,35,49,61,64],"topological":[17,137],"invariants":[18],"calculation":[21],"indexes":[24],"and":[25,52,73,102,117,143],"development":[27,48],"new":[29,37],"correction":[31],"processes.":[32],"The":[33],"quality":[34],"obtained":[40],"with":[41,94,135],"proposed":[43,132],"methods":[44],"has":[45],"permitted":[46],"fast,":[50],"cheap,":[51],"simple":[53],"quantitative":[54],"structure-activity":[55],"relationship":[56],"models":[57],"prediction":[60,121],"biological":[62],"activities":[63],"nonbenzodiazepine":[65],"gamma-aminobutyric":[66],"acid(A)/benzodiazepine":[67],"receptor":[68],"ligands":[69],"(58":[70],"compounds).":[71],"Internal":[72],"external":[74,120],"validations":[75],"were":[76,98,148],"carried":[77],"out":[78],"matrices":[83],"computed":[84],"using":[85],"different":[86],"approaches.":[87],"Satisfactory":[88,146],"results":[89,147],"which":[90],"compare":[91],"reasonably":[92],"well":[93],"a":[95],"3D":[96],"approach":[97],"obtained:":[99],"Q2=":[100],"0.65":[101],"standard":[103],"error":[104,118],"cross":[106],"validation":[107],"SECV=":[108],"0.83":[109],"training":[112],"stage;":[113],"r":[114],"=":[115,122],"0.79":[116],"0.82":[123],"test":[126],"step.":[127],"In":[128],"addition,":[129],"method":[131],"was":[133],"compared":[134],"other":[136],"approaches":[138],"based":[139],"on":[140,144],"constitutional":[141],"fingerprints.":[145],"obtained.":[149]},"counts_by_year":[{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":1},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
