{"id":"https://openalex.org/W1800680178","doi":"https://doi.org/10.1021/acs.jcim.5b00294","title":"Data Quality in the Human and Environmental Health Sciences: Using Statistical Confidence Scoring to Improve QSAR/QSPR Modeling","display_name":"Data Quality in the Human and Environmental Health Sciences: Using Statistical Confidence Scoring to Improve QSAR/QSPR Modeling","publication_year":2015,"publication_date":"2015-07-17","ids":{"openalex":"https://openalex.org/W1800680178","doi":"https://doi.org/10.1021/acs.jcim.5b00294","mag":"1800680178","pmid":"https://pubmed.ncbi.nlm.nih.gov/26186603"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00294","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00294","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":true,"oa_status":"green","oa_url":"https://researchonline.ljmu.ac.uk/id/eprint/1757/1/just%20accepted%20document%20for%20sympletic.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065548680","display_name":"Fabian P. Steinmetz","orcid":"https://orcid.org/0000-0003-2443-2687"},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Fabian P. Steinmetz","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England","institution_ids":["https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075660281","display_name":"Judith C. Madden","orcid":"https://orcid.org/0000-0001-6142-5860"},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Judith C. Madden","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England","institution_ids":["https://openalex.org/I63098007"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5054905346","display_name":"M Cronin","orcid":"https://orcid.org/0000-0002-6207-4158"},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Mark T. D. Cronin","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England","institution_ids":["https://openalex.org/I63098007"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5065548680"],"corresponding_institution_ids":["https://openalex.org/I63098007"],"apc_list":null,"apc_paid":null,"fwci":2.183,"has_fulltext":true,"cited_by_count":12,"citation_normalized_percentile":{"value":0.87687488,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"55","issue":"8","first_page":"1739","last_page":"1746"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9961000084877014,"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":0.9961000084877014,"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/T10225","display_name":"Essential Oils and Antimicrobial Activity","score":0.9864000082015991,"subfield":{"id":"https://openalex.org/subfields/1106","display_name":"Food Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10704","display_name":"Advancements in Transdermal Drug Delivery","score":0.9840999841690063,"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/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.9456562995910645},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.5955382585525513},{"id":"https://openalex.org/keywords/mean-squared-error","display_name":"Mean squared error","score":0.4737561345100403},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4368756413459778},{"id":"https://openalex.org/keywords/aquatic-toxicology","display_name":"Aquatic toxicology","score":0.42621198296546936},{"id":"https://openalex.org/keywords/regression","display_name":"Regression","score":0.4206337630748749},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.37467271089553833},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.32627373933792114},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.31449899077415466},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.28543731570243835},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2109430730342865},{"id":"https://openalex.org/keywords/toxicity","display_name":"Toxicity","score":0.09513333439826965}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9456562995910645},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.5955382585525513},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.4737561345100403},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4368756413459778},{"id":"https://openalex.org/C8381438","wikidata":"https://www.wikidata.org/wiki/Q4117900","display_name":"Aquatic toxicology","level":3,"score":0.42621198296546936},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.4206337630748749},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.37467271089553833},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.32627373933792114},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.31449899077415466},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.28543731570243835},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2109430730342865},{"id":"https://openalex.org/C29730261","wikidata":"https://www.wikidata.org/wiki/Q274160","display_name":"Toxicity","level":2,"score":0.09513333439826965},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000068598","descriptor_name":"Data Accuracy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068598","descriptor_name":"Data Accuracy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068598","descriptor_name":"Data Accuracy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004782","descriptor_name":"Environmental Health","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004782","descriptor_name":"Environmental Health","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004782","descriptor_name":"Environmental Health","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009294","descriptor_name":"Narcotics","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D009294","descriptor_name":"Narcotics","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D009294","descriptor_name":"Narcotics","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D012867","descriptor_name":"Skin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012867","descriptor_name":"Skin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012867","descriptor_name":"Skin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012869","descriptor_name":"Skin Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012869","descriptor_name":"Skin Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012869","descriptor_name":"Skin Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","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":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048908","descriptor_name":"Aliivibrio fischeri","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D048908","descriptor_name":"Aliivibrio fischeri","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D048908","descriptor_name":"Aliivibrio fischeri","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5b00294","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00294","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:26186603","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26186603","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},{"id":"pmh:oai:researchonline.ljmu.ac.uk:1757","is_oa":true,"landing_page_url":null,"pdf_url":"https://researchonline.ljmu.ac.uk/id/eprint/1757/1/just%20accepted%20document%20for%20sympletic.pdf","source":{"id":"https://openalex.org/S4306401246","display_name":"Liverpool John Moores University","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I63098007","host_organization_name":"Liverpool John Moores University","host_organization_lineage":["https://openalex.org/I63098007"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":{"id":"pmh:oai:researchonline.ljmu.ac.uk:1757","is_oa":true,"landing_page_url":null,"pdf_url":"https://researchonline.ljmu.ac.uk/id/eprint/1757/1/just%20accepted%20document%20for%20sympletic.pdf","source":{"id":"https://openalex.org/S4306401246","display_name":"Liverpool John Moores University","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I63098007","host_organization_name":"Liverpool John Moores University","host_organization_lineage":["https://openalex.org/I63098007"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G8535196598","display_name":null,"funder_award_id":"266835","funder_id":"https://openalex.org/F4320334960","funder_display_name":"Seventh Framework Programme"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320334960","display_name":"Seventh Framework Programme","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1800680178.pdf","grobid_xml":"https://content.openalex.org/works/W1800680178.grobid-xml"},"referenced_works_count":37,"referenced_works":["https://openalex.org/W623454765","https://openalex.org/W1561210178","https://openalex.org/W1965641096","https://openalex.org/W1979029958","https://openalex.org/W1993636014","https://openalex.org/W2006999948","https://openalex.org/W2009093193","https://openalex.org/W2017012850","https://openalex.org/W2020810802","https://openalex.org/W2039009274","https://openalex.org/W2041053997","https://openalex.org/W2041275966","https://openalex.org/W2047048974","https://openalex.org/W2049189738","https://openalex.org/W2054689724","https://openalex.org/W2055798093","https://openalex.org/W2072722925","https://openalex.org/W2075519148","https://openalex.org/W2076938186","https://openalex.org/W2079712252","https://openalex.org/W2084087915","https://openalex.org/W2085409427","https://openalex.org/W2085787849","https://openalex.org/W2086454655","https://openalex.org/W2086750649","https://openalex.org/W2087557819","https://openalex.org/W2090997246","https://openalex.org/W2095032418","https://openalex.org/W2103074863","https://openalex.org/W2121843723","https://openalex.org/W2133271116","https://openalex.org/W2137111591","https://openalex.org/W2141095211","https://openalex.org/W2322262466","https://openalex.org/W2338869448","https://openalex.org/W2400956757","https://openalex.org/W2789171421"],"related_works":["https://openalex.org/W2753230657","https://openalex.org/W2575795810","https://openalex.org/W2907075557","https://openalex.org/W31220157","https://openalex.org/W2416929730","https://openalex.org/W1973916235","https://openalex.org/W2288557197","https://openalex.org/W4233024177","https://openalex.org/W2101914902","https://openalex.org/W3174613421"],"abstract_inverted_index":{"A":[0],"greater":[1],"number":[2],"of":[3,67,76,79,104],"toxicity":[4,103],"data":[5,24,32,69,144,158],"are":[6,137],"becoming":[7],"publicly":[8],"available":[9,41],"allowing":[10],"for":[11,42,55,96,116,123],"in":[12,64],"silico":[13],"modeling.":[14],"However,":[15],"questions":[16],"often":[17],"arise":[18],"as":[19,139,150,152],"to":[20,22,28,107,129,140,142,154],"how":[21,27,141,153],"incorporate":[23],"quality":[25],"and":[26,51,58,88,101,118,133,147],"deal":[29,155],"with":[30,145,156],"contradicting":[31],"if":[33],"more":[34],"than":[35],"a":[36,91],"single":[37],"datum":[38],"point":[39],"is":[40],"the":[43,65,73,77,80,97,102],"same":[44],"compound.":[45],"In":[46,71],"this":[47],"study,":[48],"two":[49],"well-known":[50],"studied":[52],"QSAR/QSPR":[53,94],"models":[54,95],"skin":[56,98],"permeability":[57,99],"aquatic":[59],"toxicology":[60],"have":[61],"been":[62],"investigated":[63],"context":[66],"statistical":[68,81],"quality.":[70],"particular,":[72],"potential":[74],"benefits":[75],"incorporation":[78],"Confidence":[82],"Scoring":[83],"(CS)":[84],"approach":[85],"within":[86],"modeling":[87],"validation.":[89],"As":[90],"result,":[92],"robust":[93],"coefficient":[100],"nonpolar":[105],"narcotics":[106],"Aliivibrio":[108],"fischeri":[109],"assay":[110],"were":[111,125],"created.":[112],"CS-weighted":[113,119],"linear":[114,131],"regression":[115,132],"training":[117],"root-mean-square":[120],"error":[121],"(RMSE)":[122],"validation":[124],"statistically":[126],"superior":[127],"compared":[128],"standard":[130,134],"RMSE.":[135],"Strategies":[136],"proposed":[138],"interpret":[143],"high":[146],"low":[148],"CS,":[149],"well":[151],"large":[157],"sets":[159],"containing":[160],"multiple":[161],"entries.":[162]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3}],"updated_date":"2026-03-10T16:38:18.471706","created_date":"2025-10-10T00:00:00"}