{"id":"https://openalex.org/W2004622724","doi":"https://doi.org/10.1021/ci049973z","title":"Structural Interpretation of the Topological Index. 2. The Molecular Connectivity Index, the Kappa Index, and the Atom-type E-State Index","display_name":"Structural Interpretation of the Topological Index. 2. The Molecular Connectivity Index, the Kappa Index, and the Atom-type E-State Index","publication_year":2004,"publication_date":"2004-04-21","ids":{"openalex":"https://openalex.org/W2004622724","doi":"https://doi.org/10.1021/ci049973z","mag":"2004622724","pmid":"https://pubmed.ncbi.nlm.nih.gov/15272826"},"language":"en","primary_location":{"id":"doi:10.1021/ci049973z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049973z","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/A5101770220","display_name":"Qian\u2010Nan Hu","orcid":"https://orcid.org/0000-0001-5213-472X"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I141568987","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131","country_code":"HK","type":"education","lineage":["https://openalex.org/I141568987"]}],"countries":["CN","HK"],"is_corresponding":false,"raw_author_name":"Qian-Nan Hu","raw_affiliation_strings":["Institute of Chemometrics and Intelligent Analytical Instruments, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P.R. China, and Statistics Research and Consultancy Centre, Hong Kong Baptist University, Hong Kong"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemometrics and Intelligent Analytical Instruments, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P.R. China, and Statistics Research and Consultancy Centre, Hong Kong Baptist University, Hong Kong","institution_ids":["https://openalex.org/I141568987","https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087480048","display_name":"Yi\u2010Zeng Liang","orcid":"https://orcid.org/0000-0001-8692-3030"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I141568987","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131","country_code":"HK","type":"education","lineage":["https://openalex.org/I141568987"]}],"countries":["CN","HK"],"is_corresponding":true,"raw_author_name":"Yi-Zeng Liang","raw_affiliation_strings":["Institute of Chemometrics and Intelligent Analytical Instruments, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P.R. China, and Statistics Research and Consultancy Centre, Hong Kong Baptist University, Hong Kong"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemometrics and Intelligent Analytical Instruments, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P.R. China, and Statistics Research and Consultancy Centre, Hong Kong Baptist University, Hong Kong","institution_ids":["https://openalex.org/I141568987","https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110229753","display_name":"Hong Yin","orcid":null},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I141568987","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131","country_code":"HK","type":"education","lineage":["https://openalex.org/I141568987"]}],"countries":["CN","HK"],"is_corresponding":false,"raw_author_name":"Hong Yin","raw_affiliation_strings":["Institute of Chemometrics and Intelligent Analytical Instruments, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P.R. China, and Statistics Research and Consultancy Centre, Hong Kong Baptist University, Hong Kong"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemometrics and Intelligent Analytical Instruments, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P.R. China, and Statistics Research and Consultancy Centre, Hong Kong Baptist University, Hong Kong","institution_ids":["https://openalex.org/I141568987","https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001000129","display_name":"Xiaoling Peng","orcid":"https://orcid.org/0000-0003-3265-1361"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I141568987","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131","country_code":"HK","type":"education","lineage":["https://openalex.org/I141568987"]}],"countries":["CN","HK"],"is_corresponding":false,"raw_author_name":"Xiao-Ling Peng","raw_affiliation_strings":["Institute of Chemometrics and Intelligent Analytical Instruments, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P.R. China, and Statistics Research and Consultancy Centre, Hong Kong Baptist University, Hong Kong"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemometrics and Intelligent Analytical Instruments, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P.R. China, and Statistics Research and Consultancy Centre, Hong Kong Baptist University, Hong Kong","institution_ids":["https://openalex.org/I141568987","https://openalex.org/I139660479"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110175938","display_name":"Kai\u2010Tai Fang","orcid":null},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I141568987","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131","country_code":"HK","type":"education","lineage":["https://openalex.org/I141568987"]}],"countries":["CN","HK"],"is_corresponding":false,"raw_author_name":"Kai-Tai Fang","raw_affiliation_strings":["Institute of Chemometrics and Intelligent Analytical Instruments, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P.R. China, and Statistics Research and Consultancy Centre, Hong Kong Baptist University, Hong Kong"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemometrics and Intelligent Analytical Instruments, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P.R. China, and Statistics Research and Consultancy Centre, Hong Kong Baptist University, Hong Kong","institution_ids":["https://openalex.org/I141568987","https://openalex.org/I139660479"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5087480048"],"corresponding_institution_ids":["https://openalex.org/I139660479","https://openalex.org/I141568987"],"apc_list":null,"apc_paid":null,"fwci":0.6839,"has_fulltext":false,"cited_by_count":35,"citation_normalized_percentile":{"value":0.69800897,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"44","issue":"4","first_page":"1193","last_page":"1201"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T11476","display_name":"Graph theory and applications","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9864000082015991,"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/topological-index","display_name":"Topological index","score":0.6869248747825623},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.5990550518035889},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.581254780292511},{"id":"https://openalex.org/keywords/cluster","display_name":"Cluster (spacecraft)","score":0.48334643244743347},{"id":"https://openalex.org/keywords/collinearity","display_name":"Collinearity","score":0.46750080585479736},{"id":"https://openalex.org/keywords/index","display_name":"Index (typography)","score":0.43742167949676514},{"id":"https://openalex.org/keywords/degree","display_name":"Degree (music)","score":0.41875308752059937},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.3406524658203125},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.22215384244918823},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1882902979850769},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17374691367149353}],"concepts":[{"id":"https://openalex.org/C159867001","wikidata":"https://www.wikidata.org/wiki/Q904942","display_name":"Topological index","level":2,"score":0.6869248747825623},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.5990550518035889},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.581254780292511},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.48334643244743347},{"id":"https://openalex.org/C106192678","wikidata":"https://www.wikidata.org/wiki/Q1419761","display_name":"Collinearity","level":2,"score":0.46750080585479736},{"id":"https://openalex.org/C2777382242","wikidata":"https://www.wikidata.org/wiki/Q6017816","display_name":"Index (typography)","level":2,"score":0.43742167949676514},{"id":"https://openalex.org/C2775997480","wikidata":"https://www.wikidata.org/wiki/Q586277","display_name":"Degree (music)","level":2,"score":0.41875308752059937},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.3406524658203125},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.22215384244918823},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1882902979850769},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17374691367149353},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci049973z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049973z","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:15272826","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15272826","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":17,"referenced_works":["https://openalex.org/W421463624","https://openalex.org/W623814603","https://openalex.org/W1488799823","https://openalex.org/W1964114566","https://openalex.org/W1964724001","https://openalex.org/W1980956598","https://openalex.org/W1994461795","https://openalex.org/W1998351517","https://openalex.org/W2013404404","https://openalex.org/W2021229217","https://openalex.org/W2045564791","https://openalex.org/W2055249281","https://openalex.org/W2069643214","https://openalex.org/W2082612735","https://openalex.org/W2088365557","https://openalex.org/W2091056080","https://openalex.org/W4210441770"],"related_works":["https://openalex.org/W1978042415","https://openalex.org/W1996842245","https://openalex.org/W1516407058","https://openalex.org/W4323666601","https://openalex.org/W2324782219","https://openalex.org/W2052299887","https://openalex.org/W2367376693","https://openalex.org/W2312790158","https://openalex.org/W4292560652","https://openalex.org/W3212931852"],"abstract_inverted_index":{"The":[0,89,109,135,150,172,189,207],"structural":[1,54,190],"interpretation":[2],"is":[3,199],"extended":[4],"to":[5,184,202],"the":[6,15,20,24,28,53,58,62,82,93,97,107,142,161,166,194,211,219,222],"topological":[7,16,87,98,223],"indices":[8,66,115,153],"describing":[9],"cyclic":[10],"structures.":[11],"Three":[12],"representatives":[13],"of":[14,65,111,121,128,133,144,163,168,196,221],"index,":[17,23,26,31,78],"such":[18,192],"as":[19,193],"molecular":[21,113,122],"connectivity":[22,114],"Kappa":[25,151],"and":[27,100,131,147,165,176],"atom-type":[29,186],"E-State":[30,187],"are":[32,79,104],"interpreted":[33],"by":[34,61,76,85,141],"mining":[35],"out,":[36],"through":[37],"projection":[38],"pursuit":[39],"combining":[40],"with":[41],"a":[42,215],"number":[43,195],"theory":[44],"method":[45],"generating":[46],"uniformly":[47],"distributed":[48],"directions":[49],"on":[50,96,159],"unit":[51],"sphere,":[52],"features":[55],"hidden":[56],"in":[57,155,170,218],"spaces":[59,84],"spanned":[60],"three":[63,118],"series":[64],"individually.":[67],"Some":[68],"interesting":[69],"results,":[70],"which":[71,125],"can":[72,137],"hardly":[73],"be":[74,139,203,214],"found":[75],"individual":[77],"obtained":[80,105],"from":[81],"multidimensional":[83],"several":[86,112],"indices.":[88,149,188,224],"results":[90,208],"support":[91],"quantitatively":[92],"former":[94],"studies":[95],"indices,":[99],"some":[101],"new":[102],"insights":[103],"during":[106],"analysis.":[108],"combinations":[110],"describe":[116],"mainly":[117],"general":[119],"categories":[120],"structure":[123],"information,":[124],"include":[126],"degree":[127,132,162,167],"branching,":[129],"size,":[130,160,173],"cyclicity.":[134],"cyclicity":[136,177],"also":[138,180],"coded":[140],"combination":[143],"chi":[145],"cluster":[146],"path/cluster":[148],"shape":[152],"encode,":[154],"combination,":[156],"significant":[157],"information":[158,178],"cyclicity,":[164],"centralization/separation":[169],"branching.":[171],"branch":[174],"number,":[175],"has":[179],"been":[181],"mined":[182],"out":[183,201],"interpret":[185],"feature":[191],"quaternary":[197],"atoms":[198],"searched":[200],"an":[204],"important":[205],"factor.":[206],"indicate":[209],"that":[210],"collinearity":[212],"might":[213],"serious":[216],"problem":[217],"applications":[220]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":8},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2014,"cited_by_count":3},{"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"}