{"id":"https://openalex.org/W2049293086","doi":"https://doi.org/10.1021/ci600299j","title":"Local and Global Quantitative Structure\u2212Activity Relationship Modeling and Prediction for the Baseline Toxicity","display_name":"Local and Global Quantitative Structure\u2212Activity Relationship Modeling and Prediction for the Baseline Toxicity","publication_year":2006,"publication_date":"2006-12-24","ids":{"openalex":"https://openalex.org/W2049293086","doi":"https://doi.org/10.1021/ci600299j","mag":"2049293086","pmid":"https://pubmed.ncbi.nlm.nih.gov/17238261"},"language":"en","primary_location":{"id":"doi:10.1021/ci600299j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci600299j","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/A5100642860","display_name":"Hua Yuan","orcid":"https://orcid.org/0000-0001-7594-8718"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Hua Yuan","raw_affiliation_strings":["Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310027, China"],"affiliations":[{"raw_affiliation_string":"Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310027, China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101684331","display_name":"Yongyan Wang","orcid":"https://orcid.org/0000-0002-5727-3451"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yongyan Wang","raw_affiliation_strings":["Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310027, China"],"affiliations":[{"raw_affiliation_string":"Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310027, China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103222603","display_name":"Yiyu Cheng","orcid":"https://orcid.org/0000-0003-1423-162X"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yiyu Cheng","raw_affiliation_strings":["Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310027, China"],"affiliations":[{"raw_affiliation_string":"Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310027, China","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5100642860"],"corresponding_institution_ids":["https://openalex.org/I76130692"],"apc_list":null,"apc_paid":null,"fwci":2.9432,"has_fulltext":false,"cited_by_count":51,"citation_normalized_percentile":{"value":0.9075072,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":98},"biblio":{"volume":"47","issue":"1","first_page":"159","last_page":"169"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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":0.9753000140190125,"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/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9726999998092651,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8855785131454468},{"id":"https://openalex.org/keywords/cluster-analysis","display_name":"Cluster analysis","score":0.7135361433029175},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5426848530769348},{"id":"https://openalex.org/keywords/hierarchical-clustering","display_name":"Hierarchical clustering","score":0.5415509343147278},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.528526782989502},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.505917489528656},{"id":"https://openalex.org/keywords/partial-least-squares-regression","display_name":"Partial least squares regression","score":0.5037195086479187},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5024693012237549},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.4930817782878876},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.47258174419403076},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4522753357887268},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.4393763840198517},{"id":"https://openalex.org/keywords/predictive-modelling","display_name":"Predictive modelling","score":0.41414502263069153}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8855785131454468},{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.7135361433029175},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5426848530769348},{"id":"https://openalex.org/C92835128","wikidata":"https://www.wikidata.org/wiki/Q1277447","display_name":"Hierarchical clustering","level":3,"score":0.5415509343147278},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.528526782989502},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.505917489528656},{"id":"https://openalex.org/C22354355","wikidata":"https://www.wikidata.org/wiki/Q422009","display_name":"Partial least squares regression","level":2,"score":0.5037195086479187},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5024693012237549},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.4930817782878876},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.47258174419403076},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4522753357887268},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.4393763840198517},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.41414502263069153},{"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/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003530","descriptor_name":"Cyprinidae","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003530","descriptor_name":"Cyprinidae","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003530","descriptor_name":"Cyprinidae","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","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":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","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":true},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci600299j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci600299j","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:17238261","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17238261","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":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":19,"referenced_works":["https://openalex.org/W1969501065","https://openalex.org/W1970871633","https://openalex.org/W1977340881","https://openalex.org/W1988852497","https://openalex.org/W1991059385","https://openalex.org/W1991459291","https://openalex.org/W2018900121","https://openalex.org/W2039456781","https://openalex.org/W2056708785","https://openalex.org/W2064281959","https://openalex.org/W2070348614","https://openalex.org/W2079434695","https://openalex.org/W2081977222","https://openalex.org/W2098454867","https://openalex.org/W2109126850","https://openalex.org/W2116342920","https://openalex.org/W2140190241","https://openalex.org/W2215622313","https://openalex.org/W2215877771"],"related_works":["https://openalex.org/W2033669961","https://openalex.org/W2552368679","https://openalex.org/W2083497194","https://openalex.org/W1983510392","https://openalex.org/W3207991896","https://openalex.org/W2080075000","https://openalex.org/W2091858309","https://openalex.org/W2067050868","https://openalex.org/W2895516988","https://openalex.org/W2081441544"],"abstract_inverted_index":{"The":[0,154],"predictive":[1,33,160],"accuracy":[2],"of":[3,7,64,92,124,162,175],"the":[4,8,24,59,65,76,86,93,98,103,125,129,151,159,163,168,176,181,189],"model":[5,25,106,152,178],"is":[6,21,195],"most":[9],"concern":[10],"for":[11,58,107,128,139,144,150,197,202],"computational":[12],"chemists":[13],"in":[14],"quantitative":[15],"structure-activity":[16],"relationship":[17],"(QSAR)":[18],"investigations.":[19],"It":[20],"hypothesized":[22],"that":[23,36,158],"based":[26,166,179],"on":[27,114,167,180],"analogical":[28],"chemicals":[29],"will":[30],"exhibit":[31],"better":[32],"performance":[34],"than":[35],"derived":[37],"from":[38,62],"diverse":[39],"compounds.":[40],"This":[41,110,191],"paper":[42],"develops":[43],"a":[44],"novel":[45],"scheme":[46],"called":[47],"\"clustering":[48],"first,":[49],"and":[50,74,79,96,122,146,208],"then":[51,97],"modeling\"":[52],"to":[53,69,173,199],"build":[54],"local":[55,105,120,164],"QSAR":[56,200],"models":[57,165],"subsets":[60,88,169],"resulted":[61],"clustering":[63,136],"training":[66,94,183],"set":[67,78,81],"according":[68],"structural":[70],"similarity.":[71],"For":[72],"validation":[73,77],"prediction,":[75],"test":[80],"were":[82,170],"first":[83],"classified":[84],"into":[85],"corresponding":[87],"just":[89],"as":[90],"those":[91,174],"set,":[95,184],"prediction":[99,123],"was":[100,112,137,186],"performed":[101],"by":[102,119],"relevant":[104],"each":[108],"subset.":[109],"approach":[111,192],"validated":[113],"two":[115],"independent":[116],"data":[117],"sets":[118],"modeling":[121,201],"baseline":[126],"toxicity":[127],"fathead":[130],"minnow.":[131],"In":[132],"this":[133],"process,":[134],"hierarchical":[135],"employed":[138],"cluster":[140],"analysis,":[141],"k-nearest":[142],"neighbor":[143],"classification,":[145],"partial":[147],"least":[148],"squares":[149],"generation.":[153],"statistical":[155],"results":[156],"indicated":[157],"performances":[161],"much":[171],"superior":[172],"global":[177],"whole":[182],"which":[185],"consistent":[187],"with":[188],"hypothesis.":[190],"proposed":[193],"here":[194],"promising":[196],"extension":[198],"various":[203],"physicochemical":[204],"properties,":[205],"biological":[206],"activities,":[207],"toxicities.":[209]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":5},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
