{"id":"https://openalex.org/W2067299980","doi":"https://doi.org/10.1021/ci950108b","title":"Development of Neural Network Simulator for Structure\u2212Activity Correlation of Molecules (NECO). Prediction of Endo/Exo Substitution of Norbornane Derivatives and of Carcinogenic Activity of PAHs from <sup>13</sup>C-NMR Shifts","display_name":"Development of Neural Network Simulator for Structure\u2212Activity Correlation of Molecules (NECO). Prediction of Endo/Exo Substitution of Norbornane Derivatives and of Carcinogenic Activity of PAHs from <sup>13</sup>C-NMR Shifts","publication_year":1996,"publication_date":"1996-01-01","ids":{"openalex":"https://openalex.org/W2067299980","doi":"https://doi.org/10.1021/ci950108b","mag":"2067299980","pmid":"https://pubmed.ncbi.nlm.nih.gov/8882811"},"language":"en","primary_location":{"id":"doi:10.1021/ci950108b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci950108b","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/A5108216049","display_name":"Yoshimi Isu","orcid":null},"institutions":[{"id":"https://openalex.org/I26120043","display_name":"Ochanomizu University","ror":"https://ror.org/03599d813","country_code":"JP","type":"education","lineage":["https://openalex.org/I26120043"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Yoshimi Isu","raw_affiliation_strings":["Department of Information Sciences, Ochanomizu University, Bunkyo-ku, Tokyo 112, Japan, and Faculty of Engineering, Miyazaki University, Gakuenkihanadai, Miyazaki 889-21, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Information Sciences, Ochanomizu University, Bunkyo-ku, Tokyo 112, Japan, and Faculty of Engineering, Miyazaki University, Gakuenkihanadai, Miyazaki 889-21, Japan","institution_ids":["https://openalex.org/I26120043"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110448427","display_name":"Umpei Nagashima","orcid":null},"institutions":[{"id":"https://openalex.org/I26120043","display_name":"Ochanomizu University","ror":"https://ror.org/03599d813","country_code":"JP","type":"education","lineage":["https://openalex.org/I26120043"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Umpei Nagashima","raw_affiliation_strings":["Department of Information Sciences, Ochanomizu University, Bunkyo-ku, Tokyo 112, Japan, and Faculty of Engineering, Miyazaki University, Gakuenkihanadai, Miyazaki 889-21, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Information Sciences, Ochanomizu University, Bunkyo-ku, Tokyo 112, Japan, and Faculty of Engineering, Miyazaki University, Gakuenkihanadai, Miyazaki 889-21, Japan","institution_ids":["https://openalex.org/I26120043"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104089577","display_name":"Tomoo Aoyama","orcid":null},"institutions":[{"id":"https://openalex.org/I26120043","display_name":"Ochanomizu University","ror":"https://ror.org/03599d813","country_code":"JP","type":"education","lineage":["https://openalex.org/I26120043"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Tomoo Aoyama","raw_affiliation_strings":["Department of Information Sciences, Ochanomizu University, Bunkyo-ku, Tokyo 112, Japan, and Faculty of Engineering, Miyazaki University, Gakuenkihanadai, Miyazaki 889-21, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Information Sciences, Ochanomizu University, Bunkyo-ku, Tokyo 112, Japan, and Faculty of Engineering, Miyazaki University, Gakuenkihanadai, Miyazaki 889-21, Japan","institution_ids":["https://openalex.org/I26120043"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025142030","display_name":"Haruo Hosoya","orcid":"https://orcid.org/0000-0002-5660-0801"},"institutions":[{"id":"https://openalex.org/I26120043","display_name":"Ochanomizu University","ror":"https://ror.org/03599d813","country_code":"JP","type":"education","lineage":["https://openalex.org/I26120043"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Haruo Hosoya","raw_affiliation_strings":["Department of Information Sciences, Ochanomizu University, Bunkyo-ku, Tokyo 112, Japan, and Faculty of Engineering, Miyazaki University, Gakuenkihanadai, Miyazaki 889-21, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Information Sciences, Ochanomizu University, Bunkyo-ku, Tokyo 112, Japan, and Faculty of Engineering, Miyazaki University, Gakuenkihanadai, Miyazaki 889-21, Japan","institution_ids":["https://openalex.org/I26120043"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5108216049"],"corresponding_institution_ids":["https://openalex.org/I26120043"],"apc_list":null,"apc_paid":null,"fwci":1.0741,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.72811767,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"36","issue":"2","first_page":"286","last_page":"293"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9952999949455261,"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"}},"topics":[{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9952999949455261,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9936000108718872,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9921000003814697,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/norbornane","display_name":"Norbornane","score":0.8917640447616577},{"id":"https://openalex.org/keywords/chemical-shift","display_name":"Chemical shift","score":0.6331666111946106},{"id":"https://openalex.org/keywords/carbon-13-nmr","display_name":"Carbon-13 NMR","score":0.6166759133338928},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6050540804862976},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6045249700546265},{"id":"https://openalex.org/keywords/branching","display_name":"Branching (polymer chemistry)","score":0.5472218990325928},{"id":"https://openalex.org/keywords/norbornene","display_name":"Norbornene","score":0.4597572982311249},{"id":"https://openalex.org/keywords/correlation","display_name":"Correlation","score":0.4334169924259186},{"id":"https://openalex.org/keywords/heteronuclear-molecule","display_name":"Heteronuclear molecule","score":0.43197494745254517},{"id":"https://openalex.org/keywords/two-dimensional-nuclear-magnetic-resonance-spectroscopy","display_name":"Two-dimensional nuclear magnetic resonance spectroscopy","score":0.43011346459388733},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.33985695242881775},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.33796918392181396},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.25874024629592896},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.12894389033317566},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.11877164244651794},{"id":"https://openalex.org/keywords/copolymer","display_name":"Copolymer","score":0.08571219444274902}],"concepts":[{"id":"https://openalex.org/C2780795484","wikidata":"https://www.wikidata.org/wiki/Q418111","display_name":"Norbornane","level":2,"score":0.8917640447616577},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.6331666111946106},{"id":"https://openalex.org/C163111631","wikidata":"https://www.wikidata.org/wiki/Q1952454","display_name":"Carbon-13 NMR","level":2,"score":0.6166759133338928},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6050540804862976},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6045249700546265},{"id":"https://openalex.org/C206175624","wikidata":"https://www.wikidata.org/wiki/Q595731","display_name":"Branching (polymer chemistry)","level":2,"score":0.5472218990325928},{"id":"https://openalex.org/C2780547246","wikidata":"https://www.wikidata.org/wiki/Q420176","display_name":"Norbornene","level":4,"score":0.4597572982311249},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.4334169924259186},{"id":"https://openalex.org/C92381491","wikidata":"https://www.wikidata.org/wiki/Q5747409","display_name":"Heteronuclear molecule","level":3,"score":0.43197494745254517},{"id":"https://openalex.org/C19549132","wikidata":"https://www.wikidata.org/wiki/Q11141463","display_name":"Two-dimensional nuclear magnetic resonance spectroscopy","level":2,"score":0.43011346459388733},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.33985695242881775},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33796918392181396},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.25874024629592896},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.12894389033317566},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11877164244651794},{"id":"https://openalex.org/C15920480","wikidata":"https://www.wikidata.org/wiki/Q421281","display_name":"Copolymer","level":3,"score":0.08571219444274902},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.0}],"mesh":[{"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":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","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":"D009636","descriptor_name":"Norbornanes","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D009636","descriptor_name":"Norbornanes","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D009636","descriptor_name":"Norbornanes","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D009636","descriptor_name":"Norbornanes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009636","descriptor_name":"Norbornanes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009636","descriptor_name":"Norbornanes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011084","descriptor_name":"Polycyclic Aromatic Hydrocarbons","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D011084","descriptor_name":"Polycyclic Aromatic Hydrocarbons","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D011084","descriptor_name":"Polycyclic Aromatic Hydrocarbons","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D011084","descriptor_name":"Polycyclic Aromatic Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011084","descriptor_name":"Polycyclic Aromatic Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011084","descriptor_name":"Polycyclic Aromatic Hydrocarbons","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":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci950108b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci950108b","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:8882811","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/8882811","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W67789296","https://openalex.org/W1494785048","https://openalex.org/W1964144526","https://openalex.org/W1980646946","https://openalex.org/W1985459162","https://openalex.org/W2008764714","https://openalex.org/W2012289225","https://openalex.org/W2027324878","https://openalex.org/W2027605380","https://openalex.org/W2042252314","https://openalex.org/W2048522468","https://openalex.org/W2054779318","https://openalex.org/W2069556797","https://openalex.org/W2074043347","https://openalex.org/W2083534494","https://openalex.org/W2120489601","https://openalex.org/W2127644822","https://openalex.org/W2128084896","https://openalex.org/W2154803894","https://openalex.org/W2162314344","https://openalex.org/W2315911157","https://openalex.org/W2322008283","https://openalex.org/W2323982141","https://openalex.org/W2409065277","https://openalex.org/W2444627965","https://openalex.org/W2953212320","https://openalex.org/W3142152711","https://openalex.org/W4253020087","https://openalex.org/W4298069009","https://openalex.org/W4403459291"],"related_works":["https://openalex.org/W2033888490","https://openalex.org/W2078883532","https://openalex.org/W2109836753","https://openalex.org/W2054086473","https://openalex.org/W1985576670","https://openalex.org/W3179711775","https://openalex.org/W2497485056","https://openalex.org/W2767522784","https://openalex.org/W2003852543","https://openalex.org/W4206732381"],"abstract_inverted_index":{"A":[0],"perceptron":[1],"type":[2],"neural":[3,117],"network":[4,118],"simulator":[5],"for":[6,50,76,122],"structure--activity":[7,91,127],"correlation":[8,58,85,92],"of":[9,27,34,45,81,101,125],"molecules":[10],"has":[11],"been":[12],"developed":[13],"with":[14,86],"two":[15,77],"different":[16],"learning":[17,64],"methods,":[18],"i.e.,":[19],"back-propagation":[20,29],"and":[21,36,99],"reconstruction":[22,63,111],"methods.":[23],"First":[24],"by":[25,61],"use":[26],"the":[28,31,43,56,62,73,87,94,110,123],"method":[30],"exo/endo":[32,88],"branching":[33],"norbornane":[35],"norbornene":[37],"derivatives":[38],"was":[39,59,67,106,114],"correctly":[40],"predicted":[41],"from":[42],"set":[44],"13C":[46,95],"NMR":[47,74,96],"chemical":[48,97],"shifts":[49,75,98],"various":[51],"ring":[52],"carbon":[53,78],"atoms.":[54],"Then":[55],"obtained":[57],"analyzed":[60,108],"method.":[65,112],"It":[66,113],"shown":[68],"in":[69],"this":[70],"case":[71],"that":[72,116],"atoms":[79],"out":[80],"seven":[82],"have":[83],"strong":[84],"branching.":[89],"Further,":[90],"between":[93],"carcinogenicity":[100],"11":[102],"polycyclic":[103],"aromatic":[104],"hydrocarbons":[105],"also":[107],"using":[109],"demonstrated":[115],"analysis":[119],"is":[120],"suitable":[121],"elucidation":[124],"complicated":[126],"problems":[128],"where":[129],"many":[130],"factors":[131],"are":[132],"nonlinearly":[133],"entangled.":[134]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}
