{"id":"https://openalex.org/W2009526534","doi":"https://doi.org/10.1021/ci0100402","title":"Combination of 2D-, 3D-Connectivity and Quantum Chemical Descriptors in QSPR. Complexation of \u03b1- and \u03b2-Cyclodextrin with Benzene Derivatives","display_name":"Combination of 2D-, 3D-Connectivity and Quantum Chemical Descriptors in QSPR. Complexation of \u03b1- and \u03b2-Cyclodextrin with Benzene Derivatives","publication_year":2001,"publication_date":"2001-09-28","ids":{"openalex":"https://openalex.org/W2009526534","doi":"https://doi.org/10.1021/ci0100402","mag":"2009526534","pmid":"https://pubmed.ncbi.nlm.nih.gov/11749583"},"language":"en","primary_location":{"id":"doi:10.1021/ci0100402","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0100402","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/A5042185860","display_name":"Ernesto Estrada","orcid":"https://orcid.org/0000-0002-3066-7418"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Ernesto Estrada","raw_affiliation_strings":["Faculty of Pharmacy, Department of Organic Chemistry and Department of Pharmacy and Pharmaceutical Technology, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, Department of Organic Chemistry and Department of Pharmacy and Pharmaceutical Technology, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041649292","display_name":"Iliana Perdomo-L\u00f3pez","orcid":null},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Iliana Perdomo-L\u00f3pez","raw_affiliation_strings":["Faculty of Pharmacy, Department of Organic Chemistry and Department of Pharmacy and Pharmaceutical Technology, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, Department of Organic Chemistry and Department of Pharmacy and Pharmaceutical Technology, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020730115","display_name":"Juan J. Torres\u2010Labandeira","orcid":null},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Juan J. Torres-Labandeira","raw_affiliation_strings":["Faculty of Pharmacy, Department of Organic Chemistry and Department of Pharmacy and Pharmaceutical Technology, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, Department of Organic Chemistry and Department of Pharmacy and Pharmaceutical Technology, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5042185860"],"corresponding_institution_ids":["https://openalex.org/I200284239"],"apc_list":null,"apc_paid":null,"fwci":3.6635,"has_fulltext":false,"cited_by_count":41,"citation_normalized_percentile":{"value":0.92634748,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"41","issue":"6","first_page":"1561","last_page":"1568"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"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":0.9991999864578247,"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":0.9966999888420105,"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/T10256","display_name":"Drug Solubulity and Delivery Systems","score":0.9954000115394592,"subfield":{"id":"https://openalex.org/subfields/3003","display_name":"Pharmaceutical Science"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cyclodextrin","display_name":"Cyclodextrin","score":0.8575828075408936},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.8016730546951294},{"id":"https://openalex.org/keywords/benzene","display_name":"Benzene","score":0.7652357816696167},{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.6854012608528137},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.6063416004180908},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5747987627983093},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.4962835907936096},{"id":"https://openalex.org/keywords/benzene-derivatives","display_name":"Benzene derivatives","score":0.45514562726020813},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.45331597328186035},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.4241280257701874},{"id":"https://openalex.org/keywords/hydrophobic-effect","display_name":"Hydrophobic effect","score":0.4225630462169647},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.2586478888988495},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.24224135279655457},{"id":"https://openalex.org/keywords/chemical-synthesis","display_name":"Chemical synthesis","score":0.09279400110244751},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.06737017631530762}],"concepts":[{"id":"https://openalex.org/C2779433975","wikidata":"https://www.wikidata.org/wiki/Q40417805","display_name":"Cyclodextrin","level":2,"score":0.8575828075408936},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8016730546951294},{"id":"https://openalex.org/C2777691172","wikidata":"https://www.wikidata.org/wiki/Q2270","display_name":"Benzene","level":2,"score":0.7652357816696167},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.6854012608528137},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6063416004180908},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5747987627983093},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.4962835907936096},{"id":"https://openalex.org/C2992453875","wikidata":"https://www.wikidata.org/wiki/Q2270","display_name":"Benzene derivatives","level":4,"score":0.45514562726020813},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.45331597328186035},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.4241280257701874},{"id":"https://openalex.org/C90260826","wikidata":"https://www.wikidata.org/wiki/Q899157","display_name":"Hydrophobic effect","level":2,"score":0.4225630462169647},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2586478888988495},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.24224135279655457},{"id":"https://openalex.org/C114373084","wikidata":"https://www.wikidata.org/wiki/Q273499","display_name":"Chemical synthesis","level":3,"score":0.09279400110244751},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.06737017631530762},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0100402","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0100402","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:11749583","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11749583","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":40,"referenced_works":["https://openalex.org/W333541615","https://openalex.org/W623814603","https://openalex.org/W1488799823","https://openalex.org/W1516720576","https://openalex.org/W1972705988","https://openalex.org/W1973388698","https://openalex.org/W1974697910","https://openalex.org/W1976919336","https://openalex.org/W1980956598","https://openalex.org/W2000628228","https://openalex.org/W2003159935","https://openalex.org/W2005794157","https://openalex.org/W2012284598","https://openalex.org/W2014837596","https://openalex.org/W2016683804","https://openalex.org/W2016806712","https://openalex.org/W2018230795","https://openalex.org/W2021229217","https://openalex.org/W2031082832","https://openalex.org/W2036734422","https://openalex.org/W2037644253","https://openalex.org/W2040459007","https://openalex.org/W2040622004","https://openalex.org/W2042734008","https://openalex.org/W2044210011","https://openalex.org/W2046279005","https://openalex.org/W2052191215","https://openalex.org/W2056823697","https://openalex.org/W2062388969","https://openalex.org/W2067091680","https://openalex.org/W2067266505","https://openalex.org/W2081484463","https://openalex.org/W2093255352","https://openalex.org/W2093537868","https://openalex.org/W2213591582","https://openalex.org/W2329686304","https://openalex.org/W2766040292","https://openalex.org/W2951024884","https://openalex.org/W2953141918","https://openalex.org/W6628695068"],"related_works":["https://openalex.org/W2009741933","https://openalex.org/W2615330267","https://openalex.org/W2086334362","https://openalex.org/W2043273559","https://openalex.org/W2093532064","https://openalex.org/W2004134706","https://openalex.org/W2364929990","https://openalex.org/W2023053801","https://openalex.org/W3155931701","https://openalex.org/W2063112532"],"abstract_inverted_index":{"Quantitative":[0],"models":[1,46,55],"are":[2,42,82],"found":[3,47],"to":[4],"describe":[5],"the":[6,34,45,58,61,69,72,84,91,97,112,115,134,139,142,151,157,161,164],"complexation":[7,36,66,73,98,169],"of":[8,21,37,52,60,64,71,74,90,99,114,141,156],"alpha-":[9],"and":[10,14,24,39,93,108,119,153],"beta-cyclodextrin":[11,100,146],"with":[12,48,76,101],"mono-":[13],"1,4-disubstituted":[15],"benzene":[16,40,77,102,135],"derivatives":[17,41,78,103],"by":[18,44,106],"using":[19],"combinations":[20],"2D-,":[22],"3D-connectivity":[23],"quantum":[25],"chemical":[26],"molecular":[27,126],"descriptors.":[28],"The":[29],"association":[30],"constants":[31],"(K(a))":[32],"for":[33,131,167],"inclusion":[35],"cyclodextrins":[38],"calculated":[43],"a":[49],"high":[50],"degree":[51],"precision.":[53],"These":[54],"also":[56,123],"permit":[57],"interpretation":[59],"driving":[62,80,165],"forces":[63,81,166],"such":[65],"processes.":[67,170],"In":[68],"case":[70],"alpha-cyclodextrin":[75,132],"these":[79],"mainly":[83],"electronic":[85],"repulsion":[86],"between":[87],"frontier":[88],"orbitals":[89],"host":[92],"guest":[94],"molecules.":[95],"However,":[96],"is":[104,137],"controlled":[105],"topological":[107],"topographic":[109],"parameters":[110],"indicating":[111],"relevance":[113],"van":[116],"der":[117],"Waals":[118],"hydrophobic":[120,154],"interactions.":[121],"We":[122],"carried":[124],"out":[125],"modeling":[127],"studies":[128],"showing":[129],"that":[130],"complexes":[133],"ring":[136],"outside":[138],"cavity":[140,155],"cyclodextrin,":[143],"while":[144],"in":[145,163],"they":[147],"penetrate":[148],"deeply":[149],"into":[150],"apolar":[152],"host,":[158],"which":[159],"explain":[160],"differences":[162],"both":[168]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2016-06-24T00:00:00"}
