{"id":"https://openalex.org/W2089578131","doi":"https://doi.org/10.1021/ci800151m","title":"Critical Assessment of QSAR Models of Environmental Toxicity against <i>Tetrahymena pyriformis:</i> Focusing on Applicability Domain and Overfitting by Variable Selection","display_name":"Critical Assessment of QSAR Models of Environmental Toxicity against <i>Tetrahymena pyriformis:</i> Focusing on Applicability Domain and Overfitting by Variable Selection","publication_year":2008,"publication_date":"2008-08-26","ids":{"openalex":"https://openalex.org/W2089578131","doi":"https://doi.org/10.1021/ci800151m","mag":"2089578131","pmid":"https://pubmed.ncbi.nlm.nih.gov/18729318"},"language":"en","primary_location":{"id":"doi:10.1021/ci800151m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800151m","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":"http://pubs.acs.org/doi/abs/10.1021/ci800151m","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5067679577","display_name":"Igor V. Tetko","orcid":"https://orcid.org/0000-0002-6855-0012"},"institutions":[{"id":"https://openalex.org/I4210100097","display_name":"Institute of Bioinformatics and Systems Biology","ror":"https://ror.org/0127fwn18","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672","https://openalex.org/I4210100097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Igor V. Tetko","raw_affiliation_strings":["Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,","institution_ids":["https://openalex.org/I4210100097"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065823886","display_name":"Iurii Sushko","orcid":null},"institutions":[{"id":"https://openalex.org/I4210100097","display_name":"Institute of Bioinformatics and Systems Biology","ror":"https://ror.org/0127fwn18","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672","https://openalex.org/I4210100097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Iurii Sushko","raw_affiliation_strings":["Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,","institution_ids":["https://openalex.org/I4210100097"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101590089","display_name":"Anil Kumar Pandey","orcid":"https://orcid.org/0000-0001-9003-1174"},"institutions":[{"id":"https://openalex.org/I4210100097","display_name":"Institute of Bioinformatics and Systems Biology","ror":"https://ror.org/0127fwn18","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672","https://openalex.org/I4210100097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Anil Kumar Pandey","raw_affiliation_strings":["Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,","institution_ids":["https://openalex.org/I4210100097"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026329292","display_name":"Hao Zhu","orcid":"https://orcid.org/0000-0002-3559-6129"},"institutions":[{"id":"https://openalex.org/I4210100097","display_name":"Institute of Bioinformatics and Systems Biology","ror":"https://ror.org/0127fwn18","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672","https://openalex.org/I4210100097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Hao Zhu","raw_affiliation_strings":["Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,","institution_ids":["https://openalex.org/I4210100097"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078536199","display_name":"Alexander Tropsha","orcid":"https://orcid.org/0000-0003-3802-8896"},"institutions":[{"id":"https://openalex.org/I4210100097","display_name":"Institute of Bioinformatics and Systems Biology","ror":"https://ror.org/0127fwn18","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672","https://openalex.org/I4210100097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Alexander Tropsha","raw_affiliation_strings":["Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,","institution_ids":["https://openalex.org/I4210100097"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051300692","display_name":"Ester Papa","orcid":"https://orcid.org/0000-0002-0041-556X"},"institutions":[{"id":"https://openalex.org/I4210100097","display_name":"Institute of Bioinformatics and Systems Biology","ror":"https://ror.org/0127fwn18","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672","https://openalex.org/I4210100097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ester Papa","raw_affiliation_strings":["Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,","institution_ids":["https://openalex.org/I4210100097"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055688208","display_name":"Tomas \u00d6berg","orcid":"https://orcid.org/0000-0001-9382-9296"},"institutions":[{"id":"https://openalex.org/I4210100097","display_name":"Institute of Bioinformatics and Systems Biology","ror":"https://ror.org/0127fwn18","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672","https://openalex.org/I4210100097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tomas \u00d6berg","raw_affiliation_strings":["Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,","institution_ids":["https://openalex.org/I4210100097"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032671962","display_name":"Roberto Todeschini","orcid":"https://orcid.org/0000-0002-6454-4192"},"institutions":[{"id":"https://openalex.org/I4210100097","display_name":"Institute of Bioinformatics and Systems Biology","ror":"https://ror.org/0127fwn18","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672","https://openalex.org/I4210100097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Roberto Todeschini","raw_affiliation_strings":["Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,","institution_ids":["https://openalex.org/I4210100097"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072029339","display_name":"Denis Fourches","orcid":"https://orcid.org/0000-0001-5642-8303"},"institutions":[{"id":"https://openalex.org/I4210100097","display_name":"Institute of Bioinformatics and Systems Biology","ror":"https://ror.org/0127fwn18","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672","https://openalex.org/I4210100097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Denis Fourches","raw_affiliation_strings":["Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,","institution_ids":["https://openalex.org/I4210100097"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre Varnek","orcid":"https://orcid.org/0000-0003-1886-925X"},"institutions":[{"id":"https://openalex.org/I4210100097","display_name":"Institute of Bioinformatics and Systems Biology","ror":"https://ror.org/0127fwn18","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672","https://openalex.org/I4210100097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Alexandre Varnek","raw_affiliation_strings":["Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen - German Research Center for Environmental Health (GmbH), Institute of Bioinformatics and Systems Biology, Neuherberg D-85764, Germany, Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, Kyiv-94 02660, Ukraine, Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products and Carolina Exploratory Center for Cheminformatics Research, School of Pharmacy, CB 7360, University of North Carolina at Chapel Hill, Chapel Hill,","institution_ids":["https://openalex.org/I4210100097"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":26.9077,"has_fulltext":false,"cited_by_count":410,"citation_normalized_percentile":{"value":0.99784323,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"48","issue":"9","first_page":"1733","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":0.9998999834060669,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9900000095367432,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9704999923706055,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"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":0.9187207221984863},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.8963333368301392},{"id":"https://openalex.org/keywords/overfitting","display_name":"Overfitting","score":0.7794443368911743},{"id":"https://openalex.org/keywords/leverage","display_name":"Leverage (statistics)","score":0.48698481917381287},{"id":"https://openalex.org/keywords/metric","display_name":"Metric (unit)","score":0.4865807294845581},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.4668360948562622},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.4483889937400818},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.43711286783218384},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.42035096883773804},{"id":"https://openalex.org/keywords/tetrahymena-pyriformis","display_name":"Tetrahymena pyriformis","score":0.4181710481643677},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4022689759731293},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4014449119567871},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.39498308300971985},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.37394773960113525},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.2494259774684906},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.18521380424499512},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.09006261825561523}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9187207221984863},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.8963333368301392},{"id":"https://openalex.org/C22019652","wikidata":"https://www.wikidata.org/wiki/Q331309","display_name":"Overfitting","level":3,"score":0.7794443368911743},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.48698481917381287},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.4865807294845581},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.4668360948562622},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4483889937400818},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.43711286783218384},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.42035096883773804},{"id":"https://openalex.org/C2991723024","wikidata":"https://www.wikidata.org/wiki/Q3519169","display_name":"Tetrahymena pyriformis","level":3,"score":0.4181710481643677},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4022689759731293},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4014449119567871},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.39498308300971985},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.37394773960113525},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.2494259774684906},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18521380424499512},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.09006261825561523},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C21547014","wikidata":"https://www.wikidata.org/wiki/Q1423657","display_name":"Operations management","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C2777166614","wikidata":"https://www.wikidata.org/wiki/Q1198419","display_name":"Tetrahymena","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"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":"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":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011237","descriptor_name":"Predictive Value of Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011237","descriptor_name":"Predictive Value of Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011237","descriptor_name":"Predictive Value of Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013769","descriptor_name":"Tetrahymena pyriformis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D013769","descriptor_name":"Tetrahymena pyriformis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D013769","descriptor_name":"Tetrahymena pyriformis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016011","descriptor_name":"Normal Distribution","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016011","descriptor_name":"Normal Distribution","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016011","descriptor_name":"Normal Distribution","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":"Q000592","qualifier_name":"standards","is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":"Q000592","qualifier_name":"standards","is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":"Q000592","qualifier_name":"standards","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}],"locations_count":5,"locations":[{"id":"doi:10.1021/ci800151m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800151m","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:18729318","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18729318","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:HAL:hal-03151703v1","is_oa":false,"landing_page_url":"https://hal.science/hal-03151703","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2008, 48 (9), pp.1733-1746. &#x27E8;10.1021/ci800151m&#x27E9;","raw_type":"Journal articles"},{"id":"pmh:oai:boa.unimib.it:10281/4704","is_oa":false,"landing_page_url":"http://hdl.handle.net/10281/4704","pdf_url":null,"source":{"id":"https://openalex.org/S4306401259","display_name":"BOA (University of Milano-Bicocca)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I66752286","host_organization_name":"University of Milano-Bicocca","host_organization_lineage":["https://openalex.org/I66752286"],"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":"info:eu-repo/semantics/article"},{"id":"pmh:oai:irinsubria.uninsubria.it:11383/1708889","is_oa":true,"landing_page_url":"http://pubs.acs.org/doi/abs/10.1021/ci800151m","pdf_url":null,"source":{"id":"https://openalex.org/S4377196351","display_name":"IrInSubria (University of Insubria)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I115752224","host_organization_name":"University of Insubria","host_organization_lineage":["https://openalex.org/I115752224"],"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":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:irinsubria.uninsubria.it:11383/1708889","is_oa":true,"landing_page_url":"http://pubs.acs.org/doi/abs/10.1021/ci800151m","pdf_url":null,"source":{"id":"https://openalex.org/S4377196351","display_name":"IrInSubria (University of Insubria)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I115752224","host_organization_name":"University of Insubria","host_organization_lineage":["https://openalex.org/I115752224"],"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":null,"raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[{"display_name":"Reduced inequalities","id":"https://metadata.un.org/sdg/10","score":0.6299999952316284}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W151528139","https://openalex.org/W588083271","https://openalex.org/W1504991194","https://openalex.org/W1545231783","https://openalex.org/W1567033081","https://openalex.org/W1569836301","https://openalex.org/W1570912112","https://openalex.org/W1571439140","https://openalex.org/W1708197474","https://openalex.org/W1968547802","https://openalex.org/W1989629861","https://openalex.org/W1999118725","https://openalex.org/W2006360003","https://openalex.org/W2010611103","https://openalex.org/W2021083597","https://openalex.org/W2034151123","https://openalex.org/W2035203910","https://openalex.org/W2038780961","https://openalex.org/W2047399377","https://openalex.org/W2054716083","https://openalex.org/W2058935979","https://openalex.org/W2059713851","https://openalex.org/W2062427002","https://openalex.org/W2068950612","https://openalex.org/W2071551353","https://openalex.org/W2073323016","https://openalex.org/W2074681440","https://openalex.org/W2076118331","https://openalex.org/W2077582053","https://openalex.org/W2079444823","https://openalex.org/W2085890279","https://openalex.org/W2086190989","https://openalex.org/W2090996511","https://openalex.org/W2094024018","https://openalex.org/W2099538400","https://openalex.org/W2104742871","https://openalex.org/W2115758667","https://openalex.org/W2122431708","https://openalex.org/W2138095345","https://openalex.org/W2157851318","https://openalex.org/W2213612645","https://openalex.org/W2911964244","https://openalex.org/W2912934387"],"related_works":["https://openalex.org/W3208882810","https://openalex.org/W2972862903","https://openalex.org/W3099765033","https://openalex.org/W2921259037","https://openalex.org/W2970699417","https://openalex.org/W4310940448","https://openalex.org/W2356998416","https://openalex.org/W2111190386","https://openalex.org/W2060738338","https://openalex.org/W2080075000"],"abstract_inverted_index":{"The":[0,14,105,129,252,285],"estimation":[1,240],"of":[2,5,45,65,75,87,113,127,137,144,199,232,241,254,281],"the":[3,26,29,34,39,43,142,147,171,177,197,205,211,224,238,260,279],"accuracy":[4,198,280],"predictions":[6],"is":[7,201],"a":[8,22,46,163,233],"critical":[9],"problem":[10,248],"in":[11,42,53,63,210,237],"QSAR":[12,111,189,219],"modeling.":[13],"\"distance":[15],"to":[16,83,89,93,96,131,179,186,222],"model\"":[17],"can":[18],"be":[19,51,184,250],"defined":[20],"as":[21,78,80],"metric":[23,181],"that":[24,229],"defines":[25],"similarity":[27],"between":[28],"training":[30,206],"set":[31,36,207],"molecules":[32,155,258],"and":[33,101,124,158,170,213,244,256,268,278],"test":[35],"compound":[37],"for":[38,109,162],"given":[40],"property":[41],"context":[44],"specific":[47],"model.":[48],"It":[49],"could":[50,182,249],"expressed":[52],"many":[54],"different":[55,121],"ways,":[56],"e.g.,":[57],"using":[58,167],"Tanimoto":[59],"coefficient,":[60],"leverage,":[61],"correlation":[62],"space":[64],"models,":[66],"etc.":[67],"In":[68],"this":[69,247],"paper":[70],"we":[71],"have":[72,227],"used":[73,185,221],"mixtures":[74],"Gaussian":[76],"distributions":[77],"well":[79],"statistical":[81],"tests":[82],"evaluate":[84],"six":[85],"types":[86,126],"distances":[88,130],"models":[90,112,145,190,287],"with":[91,99,120,156],"respect":[92],"their":[94,193],"ability":[95],"discriminate":[97],"compounds":[98],"small":[100],"large":[102,159],"prediction":[103,160,194,200,282],"errors.":[104,195],"analysis":[106],"was":[107,276,283],"performed":[108],"twelve":[110],"aqueous":[114],"toxicity":[115,139,253],"against":[116],"T.":[117],"pyriformis":[118],"obtained":[119],"machine-learning":[122],"methods":[123],"various":[125],"descriptors.":[128,175],"model":[132,165,180,234],"based":[133],"on":[134],"standard":[135],"deviation":[136],"predicted":[138],"calculated":[140],"from":[141,259],"ensemble":[143],"afforded":[146],"best":[148],"results.":[149],"This":[150],"distance":[151,178],"also":[152,183],"successfully":[153],"discriminated":[154],"low":[157],"errors":[161],"mechanism-based":[164],"developed":[166,286],"log":[168],"P":[169],"Maximum":[172],"Acceptor":[173],"Superdelocalizability":[174],"Thus,":[176],"augment":[187],"mechanistic":[188],"by":[191,204,218],"estimating":[192],"Moreover,":[196],"mainly":[202],"determined":[203],"data":[208],"distribution":[209],"chemistry":[212],"activity":[214],"spaces":[215],"but":[216],"not":[217],"approaches":[220],"develop":[223],"models.":[225],"We":[226],"shown":[228],"incorrect":[230],"validation":[231],"may":[235],"result":[236],"wrong":[239],"its":[242],"performance":[243],"suggested":[245],"how":[246],"circumvented.":[251],"3182":[255],"48774":[257],"EPA":[261],"High":[262],"Production":[263],"Volume":[264],"(HPV)":[265],"Challenge":[266],"Program":[267],"EINECS":[269],"(European":[270],"chemical":[271],"Substances":[272],"Information":[273],"System),":[274],"respectively,":[275],"predicted,":[277],"estimated.":[284],"are":[288],"available":[289],"online":[290],"at":[291],"http://www.qspr.org":[292],"site.":[293]},"counts_by_year":[{"year":2026,"cited_by_count":12},{"year":2025,"cited_by_count":27},{"year":2024,"cited_by_count":29},{"year":2023,"cited_by_count":22},{"year":2022,"cited_by_count":25},{"year":2021,"cited_by_count":27},{"year":2020,"cited_by_count":24},{"year":2019,"cited_by_count":16},{"year":2018,"cited_by_count":23},{"year":2017,"cited_by_count":20},{"year":2016,"cited_by_count":23},{"year":2015,"cited_by_count":18},{"year":2014,"cited_by_count":22},{"year":2013,"cited_by_count":27},{"year":2012,"cited_by_count":30}],"updated_date":"2026-06-17T08:01:34.144755","created_date":"2016-06-24T00:00:00"}