{"id":"https://openalex.org/W2199250794","doi":"https://doi.org/10.1021/ci049642m","title":"Piecewise Hypersphere Modeling by Particle Swarm Optimization in QSAR Studies of Bioactivities of Chemical Compounds","display_name":"Piecewise Hypersphere Modeling by Particle Swarm Optimization in QSAR Studies of Bioactivities of Chemical Compounds","publication_year":2005,"publication_date":"2005-03-11","ids":{"openalex":"https://openalex.org/W2199250794","doi":"https://doi.org/10.1021/ci049642m","mag":"2199250794","pmid":"https://pubmed.ncbi.nlm.nih.gov/15921443"},"language":"en","primary_location":{"id":"doi:10.1021/ci049642m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049642m","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/A5100520596","display_name":"Wei\u2010Qi Lin","orcid":null},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]},{"id":"https://openalex.org/I4391767752","display_name":"State Key Laboratory of Chemobiosensing and Chemometrics","ror":"https://ror.org/05vg20182","country_code":null,"type":"facility","lineage":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wei-Qi Lin","raw_affiliation_strings":["State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China","institution_ids":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028552398","display_name":"Jian\u2010Hui Jiang","orcid":"https://orcid.org/0000-0003-1594-4023"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]},{"id":"https://openalex.org/I4391767752","display_name":"State Key Laboratory of Chemobiosensing and Chemometrics","ror":"https://ror.org/05vg20182","country_code":null,"type":"facility","lineage":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jian-Hui Jiang","raw_affiliation_strings":["State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China","institution_ids":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039125728","display_name":"Qi Shen","orcid":"https://orcid.org/0000-0001-9514-2463"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]},{"id":"https://openalex.org/I4391767752","display_name":"State Key Laboratory of Chemobiosensing and Chemometrics","ror":"https://ror.org/05vg20182","country_code":null,"type":"facility","lineage":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qi Shen","raw_affiliation_strings":["State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China","institution_ids":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013054784","display_name":"Hai\u2010Long Wu","orcid":"https://orcid.org/0000-0003-4483-2557"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]},{"id":"https://openalex.org/I4391767752","display_name":"State Key Laboratory of Chemobiosensing and Chemometrics","ror":"https://ror.org/05vg20182","country_code":null,"type":"facility","lineage":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hai-Long Wu","raw_affiliation_strings":["State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China","institution_ids":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045698298","display_name":"Guo\u2010Li Shen","orcid":"https://orcid.org/0009-0007-9800-5481"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]},{"id":"https://openalex.org/I4391767752","display_name":"State Key Laboratory of Chemobiosensing and Chemometrics","ror":"https://ror.org/05vg20182","country_code":null,"type":"facility","lineage":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guo-Li Shen","raw_affiliation_strings":["State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China","institution_ids":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5047135919","display_name":"Ru\u2010Qin Yu","orcid":"https://orcid.org/0000-0001-9440-8899"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]},{"id":"https://openalex.org/I4391767752","display_name":"State Key Laboratory of Chemobiosensing and Chemometrics","ror":"https://ror.org/05vg20182","country_code":null,"type":"facility","lineage":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Ru-Qin Yu","raw_affiliation_strings":["State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China","institution_ids":["https://openalex.org/I16609230","https://openalex.org/I4391767752"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5047135919"],"corresponding_institution_ids":["https://openalex.org/I16609230","https://openalex.org/I4391767752"],"apc_list":null,"apc_paid":null,"fwci":2.9931,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.91942502,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"45","issue":"3","first_page":"535","last_page":"541"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.983299970626831,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical 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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9832000136375427,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/hypersphere","display_name":"Hypersphere","score":0.9815513491630554},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6432303786277771},{"id":"https://openalex.org/keywords/particle-swarm-optimization","display_name":"Particle swarm optimization","score":0.5941479802131653},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.526100754737854},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.48083338141441345},{"id":"https://openalex.org/keywords/piecewise","display_name":"Piecewise","score":0.45577266812324524},{"id":"https://openalex.org/keywords/piecewise-linear-function","display_name":"Piecewise linear function","score":0.4509231746196747},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.4434763789176941},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4148465394973755},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2720632553100586},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.23122122883796692}],"concepts":[{"id":"https://openalex.org/C2776562905","wikidata":"https://www.wikidata.org/wiki/Q306610","display_name":"Hypersphere","level":2,"score":0.9815513491630554},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6432303786277771},{"id":"https://openalex.org/C85617194","wikidata":"https://www.wikidata.org/wiki/Q2072794","display_name":"Particle swarm optimization","level":2,"score":0.5941479802131653},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.526100754737854},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.48083338141441345},{"id":"https://openalex.org/C164660894","wikidata":"https://www.wikidata.org/wiki/Q2037833","display_name":"Piecewise","level":2,"score":0.45577266812324524},{"id":"https://openalex.org/C17095337","wikidata":"https://www.wikidata.org/wiki/Q2375229","display_name":"Piecewise linear function","level":2,"score":0.4509231746196747},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.4434763789176941},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4148465394973755},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2720632553100586},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.23122122883796692},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"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/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000804","descriptor_name":"Angiotensin II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000804","descriptor_name":"Angiotensin II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000804","descriptor_name":"Angiotensin II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci049642m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049642m","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:15921443","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15921443","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":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1966793708","https://openalex.org/W1976465664","https://openalex.org/W1991615245","https://openalex.org/W1996346862","https://openalex.org/W1999985301","https://openalex.org/W2002503643","https://openalex.org/W2006145851","https://openalex.org/W2041602210","https://openalex.org/W2062338388","https://openalex.org/W2070955875","https://openalex.org/W2080075000","https://openalex.org/W2126636320","https://openalex.org/W2140673614","https://openalex.org/W2169245194","https://openalex.org/W4300753269"],"related_works":["https://openalex.org/W2047053127","https://openalex.org/W2133947431","https://openalex.org/W2490196280","https://openalex.org/W3182827720","https://openalex.org/W1596838019","https://openalex.org/W3208509670","https://openalex.org/W2109304297","https://openalex.org/W2100864966","https://openalex.org/W2083709218","https://openalex.org/W4323366562"],"abstract_inverted_index":{"As":[0],"the":[1,30,61,65,75,80,88,107,124,141,149],"structural":[2],"diversity":[3],"in":[4,56,74,87,147],"a":[5,13],"quantitative":[6],"structure-activity":[7],"relationship":[8],"(QSAR)":[9],"model":[10,15,31],"increases,":[11],"constructing":[12],"good":[14,142],"becomes":[16],"increasingly":[17],"difficult,":[18],"and":[19,98],"simply":[20],"performing":[21],"variable":[22],"selection":[23],"might":[24],"not":[25],"be":[26],"sufficient":[27],"to":[28,33,79,93,95,105,122],"improve":[29],"quality":[32],"make":[34],"it":[35],"practically":[36],"usable.":[37],"To":[38],"combat":[39],"this":[40,57,145],"difficulty,":[41],"an":[42],"approach":[43],"based":[44],"on":[45],"piecewise":[46,113,126],"hypersphere":[47],"modeling":[48],"by":[49],"particle":[50,99],"swarm":[51,100],"optimization":[52,101],"(PHMPSO)":[53],"is":[54,103,120,130],"developed":[55],"paper.":[58],"It":[59],"treats":[60],"linear":[62,114],"models":[63],"describing":[64],"sought-for":[66],"subsets":[67],"as":[68],"hyperspheres":[69,94,109],"which":[70],"have":[71,139],"different":[72],"radii":[73],"data":[76,135],"space.":[77],"According":[78],"attribute":[81],"of":[82,144],"each":[83],"hypersphere,":[84],"all":[85],"compounds":[86],"training":[89],"set":[90],"are":[91],"allocated":[92],"construct":[96],"submodels,":[97],"(PSO)":[102],"applied":[104],"search":[106],"optimal":[108],"for":[110],"finding":[111],"satisfactory":[112],"models.":[115,127],"A":[116],"new":[117],"objective":[118],"function":[119],"formulated":[121],"determine":[123],"appropriate":[125],"The":[128],"performance":[129,143],"assessed":[131],"using":[132],"three":[133],"QSAR":[134,150],"sets.":[136],"Experimental":[137],"results":[138],"shown":[140],"technique":[146],"improving":[148],"modeling.":[151]},"counts_by_year":[{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}
