{"id":"https://openalex.org/W2793627880","doi":"https://doi.org/10.4018/ijcce.2017070103","title":"Fukui Indices as QSAR Model Descriptors","display_name":"Fukui Indices as QSAR Model Descriptors","publication_year":2017,"publication_date":"2017-07-01","ids":{"openalex":"https://openalex.org/W2793627880","doi":"https://doi.org/10.4018/ijcce.2017070103","mag":"2793627880"},"language":"en","primary_location":{"id":"doi:10.4018/ijcce.2017070103","is_oa":false,"landing_page_url":"https://doi.org/10.4018/ijcce.2017070103","pdf_url":null,"source":{"id":"https://openalex.org/S4210200112","display_name":"International Journal of Chemoinformatics and Chemical Engineering","issn_l":"2155-4110","issn":["2155-4110","2155-4129"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320424","host_organization_name":"IGI Global","host_organization_lineage":["https://openalex.org/P4310320424"],"host_organization_lineage_names":["IGI Global"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Chemoinformatics and Chemical Engineering","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5043072978","display_name":"Ali Rahmouni","orcid":"https://orcid.org/0000-0003-3480-9206"},"institutions":[{"id":"https://openalex.org/I4210148060","display_name":"Universit\u00e9 de Saida Dr.Moulay Tahar","ror":"https://ror.org/03mwqca46","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210148060"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Ali Rahmouni","raw_affiliation_strings":["Modeling and Calculation Methods Laboratory, Tahar Moulay University of Saida, Saida, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Modeling and Calculation Methods Laboratory, Tahar Moulay University of Saida, Saida, Algeria","institution_ids":["https://openalex.org/I4210148060"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036433236","display_name":"Moufida Touhami","orcid":"https://orcid.org/0000-0001-7243-4746"},"institutions":[{"id":"https://openalex.org/I4210148060","display_name":"Universit\u00e9 de Saida Dr.Moulay Tahar","ror":"https://ror.org/03mwqca46","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210148060"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Moufida Touhami","raw_affiliation_strings":["Modeling and Calculation Methods Laboratory, Tahar Moulay University of Saida, Saida, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Modeling and Calculation Methods Laboratory, Tahar Moulay University of Saida, Saida, Algeria","institution_ids":["https://openalex.org/I4210148060"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081049385","display_name":"Tahar Bena\u00efssa","orcid":null},"institutions":[{"id":"https://openalex.org/I4210148060","display_name":"Universit\u00e9 de Saida Dr.Moulay Tahar","ror":"https://ror.org/03mwqca46","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210148060"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Tahar Benaissa","raw_affiliation_strings":["Physical and Chemical Studies Laboratory, Tahar Moulay University of Saida, Saida, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Physical and Chemical Studies Laboratory, Tahar Moulay University of Saida, Saida, Algeria","institution_ids":["https://openalex.org/I4210148060"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.25305772,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"6","issue":"2","first_page":"31","last_page":"44"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9948999881744385,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/T10163","display_name":"Metal complexes synthesis and properties","score":0.9876000285148621,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.9386259913444519},{"id":"https://openalex.org/keywords/electrophile","display_name":"Electrophile","score":0.6223219037055969},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5617421865463257},{"id":"https://openalex.org/keywords/human-immunodeficiency-virus","display_name":"Human immunodeficiency virus (HIV)","score":0.5518386363983154},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.5279226303100586},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5185942649841309},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.48058414459228516},{"id":"https://openalex.org/keywords/ionization-energy","display_name":"Ionization energy","score":0.4482816755771637},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.4224685728549957},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3913368880748749},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3741944432258606},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3511736989021301},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.33297497034072876},{"id":"https://openalex.org/keywords/ionization","display_name":"Ionization","score":0.24700099229812622},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.17956945300102234},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17015975713729858},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.16848891973495483},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14000430703163147},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11266309022903442}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9386259913444519},{"id":"https://openalex.org/C50027330","wikidata":"https://www.wikidata.org/wiki/Q908086","display_name":"Electrophile","level":3,"score":0.6223219037055969},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5617421865463257},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.5518386363983154},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.5279226303100586},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5185942649841309},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.48058414459228516},{"id":"https://openalex.org/C147192597","wikidata":"https://www.wikidata.org/wiki/Q483769","display_name":"Ionization energy","level":4,"score":0.4482816755771637},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.4224685728549957},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3913368880748749},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3741944432258606},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3511736989021301},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.33297497034072876},{"id":"https://openalex.org/C198291218","wikidata":"https://www.wikidata.org/wiki/Q190382","display_name":"Ionization","level":3,"score":0.24700099229812622},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.17956945300102234},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17015975713729858},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.16848891973495483},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14000430703163147},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11266309022903442},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.0},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.4018/ijcce.2017070103","is_oa":false,"landing_page_url":"https://doi.org/10.4018/ijcce.2017070103","pdf_url":null,"source":{"id":"https://openalex.org/S4210200112","display_name":"International Journal of Chemoinformatics and Chemical Engineering","issn_l":"2155-4110","issn":["2155-4110","2155-4129"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320424","host_organization_name":"IGI Global","host_organization_lineage":["https://openalex.org/P4310320424"],"host_organization_lineage_names":["IGI Global"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Chemoinformatics and Chemical Engineering","raw_type":"journal-article"},{"id":"pmh:oai:RePEc:igg:jcce00:v:6:y:2017:i:2:p:31-44","is_oa":false,"landing_page_url":"http://services.igi-global.com/resolvedoi/resolve.aspx?doi=10.4018/IJCCE.2017070103","pdf_url":null,"source":{"id":"https://openalex.org/S4306401271","display_name":"RePEc: Research Papers in Economics","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I77793887","host_organization_name":"Federal Reserve Bank of St. Louis","host_organization_lineage":["https://openalex.org/I77793887"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.8500000238418579}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W628735620","https://openalex.org/W1520434148","https://openalex.org/W1692048711","https://openalex.org/W1911648303","https://openalex.org/W1968502990","https://openalex.org/W1968511284","https://openalex.org/W1971275758","https://openalex.org/W1975708211","https://openalex.org/W1985010001","https://openalex.org/W1990780800","https://openalex.org/W1993599078","https://openalex.org/W1996211041","https://openalex.org/W1999218973","https://openalex.org/W1999816621","https://openalex.org/W2006915657","https://openalex.org/W2008708918","https://openalex.org/W2011909289","https://openalex.org/W2020470488","https://openalex.org/W2025242673","https://openalex.org/W2030082437","https://openalex.org/W2038775337","https://openalex.org/W2047819865","https://openalex.org/W2049996223","https://openalex.org/W2051682290","https://openalex.org/W2053595346","https://openalex.org/W2054644490","https://openalex.org/W2071955309","https://openalex.org/W2074427463","https://openalex.org/W2083292583","https://openalex.org/W2084446624","https://openalex.org/W2092348839","https://openalex.org/W2094600585","https://openalex.org/W2103773011","https://openalex.org/W2154705930","https://openalex.org/W2164318957","https://openalex.org/W2297697396","https://openalex.org/W2331727781","https://openalex.org/W2724422141","https://openalex.org/W2950636979","https://openalex.org/W2952775781","https://openalex.org/W4231649355","https://openalex.org/W4236886332","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2087954428","https://openalex.org/W2148009427","https://openalex.org/W1518515965","https://openalex.org/W1978931025","https://openalex.org/W2950619713","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845"],"abstract_inverted_index":{"This":[0],"article":[1],"describes":[2],"the":[3,13,24,37,59,69,97],"Quantitative":[4],"structure\u2013activity":[5],"relationship":[6],"models":[7,71,93],"of":[8,12,39,62,68,86],"1-[2-hydroxyethoxy-methyl]-6-(phenylthio)":[9],"thymine":[10],"inhibition":[11],"human":[14],"immunodeficiency":[15],"virus":[16],"(HIV-1)":[17],"reverse":[18],"transcriptase":[19],"(RT)":[20],"was":[21,72],"developed":[22],"using":[23,33,74],"multi":[25],"linear":[26],"regressions":[27],"method.":[28],"These":[29,54],"studies":[30],"were":[31,89],"performed":[32],"60":[34],"compounds":[35],"with":[36],"help":[38],"quantum":[40,63,103],"descriptors":[41],"as":[42],"Ionization":[43],"Potential,":[44],"Electron":[45],"Affinity,":[46],"Softness,":[47],"global":[48],"Electrophilicity":[49],"index":[50],"and":[51,82,96],"Fukui":[52],"functions.":[53],"indices":[55],"are":[56,94],"obtained":[57],"at":[58],"DFT/B3LYP":[60],"level":[61],"calculation.":[64],"The":[65],"statistical":[66,75],"quality":[67],"QSAR":[70,92],"assessed":[73],"parameters":[76],"R2.":[77],"Good":[78],"agreements":[79],"between":[80],"experimental":[81],"calculated":[83],"log1/EC50":[84],"values":[85],"anti-HIV":[87],"activity":[88],"obtained.":[90],"Four":[91],"presented":[95],"best":[98],"one":[99],"use":[100],"nine":[101],"molecular":[102],"descriptors.":[104]},"counts_by_year":[{"year":2023,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}