{"id":"https://openalex.org/W2009248810","doi":"https://doi.org/10.1021/ci700180m","title":"Data Fusion of Similarity and Dissimilarity Measurements Using Wiener-Based Indices for the Prediction of the NPY Y5 Receptor Antagonist Capacity of Benzoxazinones","display_name":"Data Fusion of Similarity and Dissimilarity Measurements Using Wiener-Based Indices for the Prediction of the NPY Y5 Receptor Antagonist Capacity of Benzoxazinones","publication_year":2007,"publication_date":"2007-09-29","ids":{"openalex":"https://openalex.org/W2009248810","doi":"https://doi.org/10.1021/ci700180m","mag":"2009248810","pmid":"https://pubmed.ncbi.nlm.nih.gov/17902643"},"language":"en","primary_location":{"id":"doi:10.1021/ci700180m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700180m","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/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":["Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain, and Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans, 16 E-43007 Tarragona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain, and Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans, 16 E-43007 Tarragona, Spain","institution_ids":["https://openalex.org/I4210088955","https://openalex.org/I53110688"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108081228","display_name":"Manuel Urbano\u2010Cuadrado","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":["Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain, and Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans, 16 E-43007 Tarragona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain, and Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans, 16 E-43007 Tarragona, 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":["Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain, and Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans, 16 E-43007 Tarragona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computing and Numerical Analysis, University of C\u00f3rdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 C\u00f3rdoba, Spain, and Institute of Chemical Research of Catalonia ICIQ, Avinguda Pa\u00efsos Catalans, 16 E-43007 Tarragona, 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":1.1225,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.77637334,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"47","issue":"6","first_page":"2235","last_page":"2241"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"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":0.9984999895095825,"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":0.9923999905586243,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9509999752044678,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.679768979549408},{"id":"https://openalex.org/keywords/antagonist","display_name":"Antagonist","score":0.5163549184799194},{"id":"https://openalex.org/keywords/fusion","display_name":"Fusion","score":0.4579100012779236},{"id":"https://openalex.org/keywords/econometrics","display_name":"Econometrics","score":0.39476296305656433},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.38078415393829346},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3776301145553589},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.362392783164978},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3202086091041565},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3194769024848938},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.2278273105621338},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.09461206197738647}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.679768979549408},{"id":"https://openalex.org/C2776885963","wikidata":"https://www.wikidata.org/wiki/Q245204","display_name":"Antagonist","level":3,"score":0.5163549184799194},{"id":"https://openalex.org/C158525013","wikidata":"https://www.wikidata.org/wiki/Q2593739","display_name":"Fusion","level":2,"score":0.4579100012779236},{"id":"https://openalex.org/C149782125","wikidata":"https://www.wikidata.org/wiki/Q160039","display_name":"Econometrics","level":1,"score":0.39476296305656433},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.38078415393829346},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3776301145553589},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.362392783164978},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3202086091041565},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3194769024848938},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.2278273105621338},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.09461206197738647},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017476","descriptor_name":"Receptors, Neuropeptide Y","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017476","descriptor_name":"Receptors, Neuropeptide Y","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017476","descriptor_name":"Receptors, Neuropeptide Y","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017476","descriptor_name":"Receptors, Neuropeptide Y","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017476","descriptor_name":"Receptors, Neuropeptide Y","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017476","descriptor_name":"Receptors, Neuropeptide Y","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048588","descriptor_name":"Benzoxazines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D048588","descriptor_name":"Benzoxazines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D048588","descriptor_name":"Benzoxazines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D048588","descriptor_name":"Benzoxazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D048588","descriptor_name":"Benzoxazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D048588","descriptor_name":"Benzoxazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci700180m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700180m","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:17902643","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17902643","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":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":12,"referenced_works":["https://openalex.org/W623814603","https://openalex.org/W1492954502","https://openalex.org/W1993492933","https://openalex.org/W2026910177","https://openalex.org/W2039609876","https://openalex.org/W2116342920","https://openalex.org/W2153609134","https://openalex.org/W2160114756","https://openalex.org/W2409065277","https://openalex.org/W3175318380","https://openalex.org/W4210483668","https://openalex.org/W4230960895"],"related_works":["https://openalex.org/W1922851888","https://openalex.org/W2375480909","https://openalex.org/W2353314428","https://openalex.org/W2012019886","https://openalex.org/W2166090428","https://openalex.org/W2099421762","https://openalex.org/W2381021552","https://openalex.org/W2429235553","https://openalex.org/W2354749003","https://openalex.org/W2377121353"],"abstract_inverted_index":{"In":[0],"this":[1],"paper,":[2],"we":[3],"present":[4],"the":[5,17,28,71,89],"advantages":[6],"of":[7,11,19,60,91,112,115,142],"using":[8],"data":[9,117],"fusion":[10,116],"similarity":[12,40,53,100],"and":[13,54,76,82,98,114,124,136],"dissimilarity":[14,35,55,92,113],"measurements":[15],"for":[16,38,70,88],"development":[18],"quantitative":[20],"structure-activity":[21],"relationship":[22],"models.":[23],"Nonisomorphic":[24],"fragments":[25],"extracted":[26],"in":[27],"matching":[29],"process":[30],"were":[31,86,108],"considered":[32],"to":[33,44,51],"obtain":[34],"values":[36],"employed":[37],"correcting":[39],"measurements,":[41],"thus,":[42],"leading":[43],"finer":[45],"chemical":[46],"information.":[47],"The":[48,105,140],"purpose":[49],"was":[50,101,149],"correlate":[52],"matrices":[56,85],"with":[57,96],"pharmacological":[58],"activities":[59],"drugs":[61],"(the":[62],"inhibitory":[63],"capacity":[64],"presented":[65,145],"by":[66,110,146],"30":[67],"benzoxazinone":[68],"derivatives":[69],"NPY":[72],"Y5":[73],"receptor).":[74],"Wiener":[75],"hyper-Wiener":[77],"descriptors":[78],"computed":[79],"over":[80],"distance":[81,84],"weighted":[83],"used":[87],"calculation":[90],"values.":[93],"A":[94],"comparison":[95],"classical":[97],"fingerprints-based":[99],"also":[102,150],"carried":[103],"out.":[104],"best":[106],"approaches":[107],"achieved":[109],"means":[111],"spaces":[118],"that":[119],"take":[120],"into":[121],"account":[122],"isomorphic":[123],"nonisomorphic":[125],"information":[126],"(Q2":[127],"=":[128,131,134,138],"0.88,":[129],"SECV":[130],"0.18,":[132],"slope":[133],"1.06,":[135],"intercept":[137],"0.09).":[139],"study":[141],"anomalous":[143],"behavior":[144],"some":[147],"compounds":[148],"undertaken.":[151]},"counts_by_year":[{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
