{"id":"https://openalex.org/W1971094810","doi":"https://doi.org/10.1021/ci050125t","title":"\u201cAnticonnectivity\u201d:\u2009 A Challenge for Structure\u2212Property\u2212Activity Studies","display_name":"\u201cAnticonnectivity\u201d:\u2009 A Challenge for Structure\u2212Property\u2212Activity Studies","publication_year":2005,"publication_date":"2005-10-14","ids":{"openalex":"https://openalex.org/W1971094810","doi":"https://doi.org/10.1021/ci050125t","mag":"1971094810","pmid":"https://pubmed.ncbi.nlm.nih.gov/16426033"},"language":"en","primary_location":{"id":"doi:10.1021/ci050125t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050125t","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/A5009927617","display_name":"Matev\u017e Pompe","orcid":"https://orcid.org/0000-0002-4029-802X"},"institutions":[{"id":"https://openalex.org/I153976015","display_name":"University of Ljubljana","ror":"https://ror.org/05njb9z20","country_code":"SI","type":"education","lineage":["https://openalex.org/I153976015"]}],"countries":["SI"],"is_corresponding":true,"raw_author_name":"Matev\u017e Pompe","raw_affiliation_strings":["Faculty of Chemistry and Chemical Technology, University of Ljubljana, A\u0161ker\u010deva 5, 1000 Ljubljana, Slovenia, 3225 Kingman Rd., Ames, Iowa 50014"],"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry and Chemical Technology, University of Ljubljana, A\u0161ker\u010deva 5, 1000 Ljubljana, Slovenia, 3225 Kingman Rd., Ames, Iowa 50014","institution_ids":["https://openalex.org/I153976015"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081252768","display_name":"Milan Randi\u0107","orcid":"https://orcid.org/0000-0002-1169-4701"},"institutions":[{"id":"https://openalex.org/I153976015","display_name":"University of Ljubljana","ror":"https://ror.org/05njb9z20","country_code":"SI","type":"education","lineage":["https://openalex.org/I153976015"]}],"countries":["SI"],"is_corresponding":false,"raw_author_name":"Milan Randi\u0107","raw_affiliation_strings":["Faculty of Chemistry and Chemical Technology, University of Ljubljana, A\u0161ker\u010deva 5, 1000 Ljubljana, Slovenia, 3225 Kingman Rd., Ames, Iowa 50014"],"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry and Chemical Technology, University of Ljubljana, A\u0161ker\u010deva 5, 1000 Ljubljana, Slovenia, 3225 Kingman Rd., Ames, Iowa 50014","institution_ids":["https://openalex.org/I153976015"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5009927617"],"corresponding_institution_ids":["https://openalex.org/I153976015"],"apc_list":null,"apc_paid":null,"fwci":0.6206,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.64619159,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"46","issue":"1","first_page":"2","last_page":"8"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9993000030517578,"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"}},"topics":[{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9993000030517578,"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"}},{"id":"https://openalex.org/T10075","display_name":"Atmospheric chemistry and aerosols","score":0.9934999942779541,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11434","display_name":"Electrochemical Analysis and Applications","score":0.9660999774932861,"subfield":{"id":"https://openalex.org/subfields/1603","display_name":"Electrochemistry"},"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/reactivity","display_name":"Reactivity (psychology)","score":0.5938054919242859},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.5936373472213745},{"id":"https://openalex.org/keywords/radical","display_name":"Radical","score":0.5628756284713745},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5299093723297119},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.522095799446106},{"id":"https://openalex.org/keywords/regression-analysis","display_name":"Regression analysis","score":0.468094140291214},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.44284215569496155},{"id":"https://openalex.org/keywords/adjacency-matrix","display_name":"Adjacency matrix","score":0.43843507766723633},{"id":"https://openalex.org/keywords/diagonal","display_name":"Diagonal","score":0.4291275143623352},{"id":"https://openalex.org/keywords/chlorine","display_name":"Chlorine","score":0.4183039963245392},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4047764837741852},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.23044386506080627},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.20219770073890686},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1670864224433899},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.1484881043434143}],"concepts":[{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.5938054919242859},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.5936373472213745},{"id":"https://openalex.org/C139066938","wikidata":"https://www.wikidata.org/wiki/Q185056","display_name":"Radical","level":2,"score":0.5628756284713745},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5299093723297119},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.522095799446106},{"id":"https://openalex.org/C152877465","wikidata":"https://www.wikidata.org/wiki/Q208042","display_name":"Regression analysis","level":2,"score":0.468094140291214},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.44284215569496155},{"id":"https://openalex.org/C180356752","wikidata":"https://www.wikidata.org/wiki/Q727035","display_name":"Adjacency matrix","level":3,"score":0.43843507766723633},{"id":"https://openalex.org/C130367717","wikidata":"https://www.wikidata.org/wiki/Q189791","display_name":"Diagonal","level":2,"score":0.4291275143623352},{"id":"https://openalex.org/C505241676","wikidata":"https://www.wikidata.org/wiki/Q688","display_name":"Chlorine","level":2,"score":0.4183039963245392},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4047764837741852},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.23044386506080627},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.20219770073890686},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1670864224433899},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.1484881043434143},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"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/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci050125t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050125t","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:16426033","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16426033","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W623814603","https://openalex.org/W645851017","https://openalex.org/W1488799823","https://openalex.org/W1987838875","https://openalex.org/W1998470244","https://openalex.org/W2000628228","https://openalex.org/W2008593336","https://openalex.org/W2013453319","https://openalex.org/W2015132929","https://openalex.org/W2021229217","https://openalex.org/W2021276449","https://openalex.org/W2026747850","https://openalex.org/W2028358755","https://openalex.org/W2038683197","https://openalex.org/W2040459007","https://openalex.org/W2045295167","https://openalex.org/W2050810479","https://openalex.org/W2058988784","https://openalex.org/W2081664598","https://openalex.org/W2083425072","https://openalex.org/W2083698125","https://openalex.org/W2092958760","https://openalex.org/W2095138748","https://openalex.org/W2095169149","https://openalex.org/W2101592208","https://openalex.org/W2109872122","https://openalex.org/W2126959253","https://openalex.org/W2134473756","https://openalex.org/W2409065277","https://openalex.org/W3163972849"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1997566113","https://openalex.org/W3189652131","https://openalex.org/W2908740012","https://openalex.org/W1967793880","https://openalex.org/W2792066564","https://openalex.org/W1965106906","https://openalex.org/W1186905254"],"abstract_inverted_index":{"The":[0,35,59,95],"higher-order":[1],"variable":[2,107],"connectivity":[3,108],"indices":[4],"were":[5,41],"introduced":[6],"to":[7],"account":[8],"for":[9],"the":[10,23,26,44,47,65,71,78,84,122,136,143,146,153],"combination":[11],"of":[12,18,25,38,46,52,61,64,75,81,89,110,117,145,155],"positive":[13],"and":[14,20,77],"negative":[15],"relative":[16],"contributions":[17],"atoms":[19],"bonds":[21],"in":[22,129],"construction":[24],"quantitative":[27,31],"structure-property":[28],"relationships":[29,33],"or":[30],"structure-activity":[32],"models.":[34],"coding":[36],"capabilities":[37],"modified":[39],"descriptors":[40],"presented":[42],"on":[43,83],"modeling":[45],"atmospheric":[48,87],"reaction":[49],"rate":[50],"constants":[51],"selected":[53],"organic":[54,90,156],"compounds":[55,91],"with":[56,92],"OH":[57,93],"radicals.":[58,94],"optimization":[60],"diagonal":[62],"weights":[63],"augmented":[66],"adjacency":[67],"matrix":[68],"pointed":[69],"out":[70],"significant":[72],"enhancing":[73],"effect":[74,80],"oxygen":[76],"suppressive":[79],"chlorine":[82],"overall":[85],"molecular":[86],"reactivity":[88,154],"linear":[96,133],"regression":[97,134],"model,":[98],"using":[99],"a":[100,106,114],"single":[101],"structural":[102,148],"descriptor,":[103],"that":[104,150],"is,":[105],"index":[109],"order":[111],"one,":[112],"produced":[113],"root-mean-square":[115],"error":[116,125],"0.343":[118],"log":[119],"units.":[120],"Although":[121],"obtained":[123],"calculation":[124],"was":[126],"higher":[127],"than":[128],"previously":[130],"reported":[131],"multiple":[132],"models,":[135],"new":[137],"model":[138],"offered":[139],"important":[140],"insight":[141],"into":[142],"role":[144],"individual":[147],"components":[149],"are":[151],"influencing":[152],"compounds.":[157]},"counts_by_year":[{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
