{"id":"https://openalex.org/W2157851318","doi":"https://doi.org/10.1021/ci700443v","title":"Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis","display_name":"Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis","publication_year":2008,"publication_date":"2008-03-01","ids":{"openalex":"https://openalex.org/W2157851318","doi":"https://doi.org/10.1021/ci700443v","mag":"2157851318","pmid":"https://pubmed.ncbi.nlm.nih.gov/18311912"},"language":"en","primary_location":{"id":"doi:10.1021/ci700443v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700443v","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/A5026329292","display_name":"Hao Zhu","orcid":"https://orcid.org/0000-0002-3559-6129"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hao Zhu","raw_affiliation_strings":["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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,","institution_ids":["https://openalex.org/I114027177"]}]},{"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/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Alexander Tropsha","raw_affiliation_strings":["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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,","institution_ids":["https://openalex.org/I114027177"]}]},{"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/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Denis Fourches","raw_affiliation_strings":["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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre Varnek","orcid":"https://orcid.org/0000-0003-1886-925X"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alexandre Varnek","raw_affiliation_strings":["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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,","institution_ids":["https://openalex.org/I114027177"]}]},{"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/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ester Papa","raw_affiliation_strings":["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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037756450","display_name":"Paola Gramatica","orcid":"https://orcid.org/0000-0002-6364-6138"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Paola Gramatica","raw_affiliation_strings":["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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,","institution_ids":["https://openalex.org/I114027177"]}]},{"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/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tomas \u00d6berg","raw_affiliation_strings":["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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022850021","display_name":"Phuong Dao","orcid":"https://orcid.org/0000-0001-5285-6271"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Phuong Dao","raw_affiliation_strings":["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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070580886","display_name":"Artem Cherkasov","orcid":"https://orcid.org/0000-0002-1599-1439"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Artem Cherkasov","raw_affiliation_strings":["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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5067679577","display_name":"Igor V. Tetko","orcid":"https://orcid.org/0000-0002-6855-0012"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Igor V. Tetko","raw_affiliation_strings":["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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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, NC 27599, Laboratories of Chemoinformatics, Institute of Chemistry, Louis Pasteur University, Strasbourg, France, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy,","institution_ids":["https://openalex.org/I114027177"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5078536199"],"corresponding_institution_ids":["https://openalex.org/I114027177"],"apc_list":null,"apc_paid":null,"fwci":26.1208,"has_fulltext":false,"cited_by_count":301,"citation_normalized_percentile":{"value":0.99773437,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"48","issue":"4","first_page":"766","last_page":"784"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9940999746322632,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9487000107765198,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"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":0.9248858690261841},{"id":"https://openalex.org/keywords/tetrahymena-pyriformis","display_name":"Tetrahymena pyriformis","score":0.8286253809928894},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.6363272666931152},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.5806853175163269},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5603313446044922},{"id":"https://openalex.org/keywords/chemical-toxicity","display_name":"Chemical toxicity","score":0.5162039399147034},{"id":"https://openalex.org/keywords/aquatic-toxicology","display_name":"Aquatic toxicology","score":0.5036911368370056},{"id":"https://openalex.org/keywords/collaboratory","display_name":"Collaboratory","score":0.47384506464004517},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.45307421684265137},{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"Correlation coefficient","score":0.4420681297779083},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.4317493736743927},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.36845386028289795},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3648398816585541},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3421521782875061},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2775244116783142},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2516193389892578},{"id":"https://openalex.org/keywords/toxicity","display_name":"Toxicity","score":0.20204651355743408},{"id":"https://openalex.org/keywords/tetrahymena","display_name":"Tetrahymena","score":0.17611464858055115},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08986425399780273}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9248858690261841},{"id":"https://openalex.org/C2991723024","wikidata":"https://www.wikidata.org/wiki/Q3519169","display_name":"Tetrahymena pyriformis","level":3,"score":0.8286253809928894},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.6363272666931152},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.5806853175163269},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5603313446044922},{"id":"https://openalex.org/C2910804846","wikidata":"https://www.wikidata.org/wiki/Q274160","display_name":"Chemical toxicity","level":3,"score":0.5162039399147034},{"id":"https://openalex.org/C8381438","wikidata":"https://www.wikidata.org/wiki/Q4117900","display_name":"Aquatic toxicology","level":3,"score":0.5036911368370056},{"id":"https://openalex.org/C2776787376","wikidata":"https://www.wikidata.org/wiki/Q5145870","display_name":"Collaboratory","level":2,"score":0.47384506464004517},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.45307421684265137},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.4420681297779083},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.4317493736743927},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36845386028289795},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3648398816585541},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3421521782875061},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2775244116783142},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2516193389892578},{"id":"https://openalex.org/C29730261","wikidata":"https://www.wikidata.org/wiki/Q274160","display_name":"Toxicity","level":2,"score":0.20204651355743408},{"id":"https://openalex.org/C2777166614","wikidata":"https://www.wikidata.org/wiki/Q1198419","display_name":"Tetrahymena","level":2,"score":0.17611464858055115},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08986425399780273},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","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":"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":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","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}],"locations_count":5,"locations":[{"id":"doi:10.1021/ci700443v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700443v","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:18311912","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18311912","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-03151680v1","is_oa":false,"landing_page_url":"https://hal.science/hal-03151680","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 (4), pp.766-784. &#x27E8;10.1021/ci700443v&#x27E9;","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:irinsubria.uninsubria.it:11383/1669429","is_oa":false,"landing_page_url":"http://pubs.acs.org/doi/abs/10.1021/ci700443v","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:opus-zb.helmholtz-muenchen.de:1785","is_oa":false,"landing_page_url":"https://push-zb.helmholtz-muenchen.de/frontdoor.php?source_opus=1785","pdf_url":null,"source":{"id":"https://openalex.org/S4377196115","display_name":"Site cant be reached","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J. Chem. Inf. Model. 48, 766-784 (2008)","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/14","score":0.4099999964237213,"display_name":"Life below water"}],"awards":[{"id":"https://openalex.org/G3071707208","display_name":null,"funder_award_id":"GM076059","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":67,"referenced_works":["https://openalex.org/W28125880","https://openalex.org/W421463624","https://openalex.org/W1496663395","https://openalex.org/W1504991194","https://openalex.org/W1545231783","https://openalex.org/W1570448133","https://openalex.org/W1570912112","https://openalex.org/W1571439140","https://openalex.org/W1963790256","https://openalex.org/W1968756812","https://openalex.org/W1972156862","https://openalex.org/W1978239142","https://openalex.org/W1979213306","https://openalex.org/W1986416602","https://openalex.org/W1989260418","https://openalex.org/W1990768268","https://openalex.org/W1993452491","https://openalex.org/W1994161110","https://openalex.org/W2002503643","https://openalex.org/W2006360003","https://openalex.org/W2006407427","https://openalex.org/W2010611103","https://openalex.org/W2015870870","https://openalex.org/W2017547564","https://openalex.org/W2022400681","https://openalex.org/W2031560630","https://openalex.org/W2039340637","https://openalex.org/W2040176199","https://openalex.org/W2044253756","https://openalex.org/W2047399377","https://openalex.org/W2054716083","https://openalex.org/W2057433555","https://openalex.org/W2059713851","https://openalex.org/W2061139820","https://openalex.org/W2062427002","https://openalex.org/W2068950612","https://openalex.org/W2069499971","https://openalex.org/W2070955875","https://openalex.org/W2071551353","https://openalex.org/W2073503722","https://openalex.org/W2074681440","https://openalex.org/W2077156091","https://openalex.org/W2077582053","https://openalex.org/W2084661650","https://openalex.org/W2084825358","https://openalex.org/W2086190989","https://openalex.org/W2087661061","https://openalex.org/W2099538400","https://openalex.org/W2104676838","https://openalex.org/W2134898582","https://openalex.org/W2135897723","https://openalex.org/W2136995501","https://openalex.org/W2138092501","https://openalex.org/W2138188160","https://openalex.org/W2140489263","https://openalex.org/W2156909104","https://openalex.org/W2160101329","https://openalex.org/W2173710522","https://openalex.org/W2210079610","https://openalex.org/W2216412596","https://openalex.org/W2218897511","https://openalex.org/W2403850100","https://openalex.org/W2486331234","https://openalex.org/W4211021846","https://openalex.org/W4230674625","https://openalex.org/W4254763965","https://openalex.org/W4299636926"],"related_works":["https://openalex.org/W1993086151","https://openalex.org/W2248426664","https://openalex.org/W2076938186","https://openalex.org/W1994681706","https://openalex.org/W1982608785","https://openalex.org/W4323923451","https://openalex.org/W1586382792","https://openalex.org/W2509988733","https://openalex.org/W2283500660","https://openalex.org/W4200605076"],"abstract_inverted_index":{"Selecting":[0],"most":[1,235],"rigorous":[2],"quantitative":[3],"structure-activity":[4],"relationship":[5],"(QSAR)":[6],"approaches":[7],"is":[8],"of":[9,15,20,39,147,160,163,228,316,330,348,356],"great":[10],"importance":[11],"in":[12,27,46,63,104,132,234,252],"the":[13,64,83,105,123,143,167,175,186,198,239,245,264,295,301,314,357],"development":[14],"robust":[16],"and":[17,86,203,215,319,339,351],"predictive":[18,145],"models":[19,162,236,259,289,329],"chemical":[21,48,253],"toxicity.":[22],"To":[23],"address":[24],"this":[25,127],"issue":[26],"a":[28,68,250,317],"systematic":[29],"way,":[30],"we":[31],"have":[32,51],"formed":[33],"an":[34,53,229],"international":[35],"virtual":[36,153],"collaboratory":[37,154,336],"consisting":[38],"six":[40],"independent":[41,138],"groups":[42,90],"with":[43,275,300],"shared":[44],"interests":[45],"computational":[47,128,346],"toxicology.":[49],"We":[50,285],"compiled":[52],"aqueous":[54],"toxicity":[55,165,267,332,350],"data":[56,298],"set":[57,75,85,107,109,118,177],"containing":[58],"983":[59],"unique":[60],"compounds":[61,78,103,116],"tested":[62],"same":[65,124,246],"laboratory":[66,125],"over":[67],"decade":[69],"against":[70],"Tetrahymena":[71],"pyriformis.":[72],"A":[73],"modeling":[74,176],"including":[76],"644":[77],"was":[79,130],"selected":[80],"randomly":[81],"from":[82,179,206,216,354],"original":[84,106],"distributed":[87],"to":[88,141,181,208,218,249,307,322],"all":[89,272],"that":[91,287],"used":[92,135,343],"their":[93,281],"own":[94],"QSAR":[95,161,323],"tools":[96],"for":[97,166,174,197,268,294],"model":[98,324],"development.":[99,325],"The":[100,170,194,226,326],"remaining":[101],"339":[102],"(external":[108,117],"I)":[110],"as":[111,113,136,183,305,344],"well":[112],"110":[114],"additional":[115],"II)":[119],"published":[120],"recently":[121],"by":[122,185,262,334],"(after":[126],"study":[129],"already":[131],"progress)":[133],"were":[134,260],"two":[137],"validation":[139,200,297],"sets":[140,201,299],"assess":[142],"external":[144,199,240,296],"power":[146,315],"individual":[148,308,338],"models.":[149,310],"In":[150],"total,":[151],"our":[152,335],"has":[155],"developed":[156,261,333],"15":[157,273],"different":[158],"types":[159],"aquatic":[164,266,331,349],"training":[168],"set.":[169],"internal":[171],"prediction":[172,195,241,292],"accuracy":[173,196,242,293],"ranged":[178,205],"0.76":[180],"0.93":[182],"measured":[184],"leave-one-out":[187],"cross-validation":[188],"correlation":[189],"coefficient":[190,212,222],"(":[191],"Q":[192],"abs2).":[193],"I":[202],"II":[204],"0.71":[207],"0.85":[209],"(linear":[210,220],"regression":[211,221],"R":[213,223],"absI2)":[214],"0.38":[217],"0.83":[219],"absII2),":[224],"respectively.":[225],"use":[227],"applicability":[230,283],"domain":[231],"threshold":[232],"implemented":[233],"generally":[237],"improved":[238],"but":[243],"at":[244],"time":[247],"led":[248],"decrease":[251],"space":[254,303],"coverage.":[255],"Finally,":[256],"several":[257],"consensus":[258,288],"averaging":[263],"predicted":[265],"every":[269],"compound":[270],"using":[271],"models,":[274],"or":[276],"without":[277],"taking":[278],"into":[279],"account":[280],"respective":[282],"domains.":[284],"find":[286],"afford":[290],"higher":[291],"highest":[302],"coverage":[304],"compared":[306],"constituent":[309],"Our":[311],"studies":[312],"prove":[313],"collaborative":[318],"consensual":[320],"approach":[321],"best":[327],"validated":[328],"(both":[337],"consensus)":[340],"can":[341],"be":[342],"reliable":[345],"predictors":[347],"are":[352],"available":[353],"any":[355],"participating":[358],"laboratories.":[359]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":19},{"year":2021,"cited_by_count":21},{"year":2020,"cited_by_count":26},{"year":2019,"cited_by_count":23},{"year":2018,"cited_by_count":17},{"year":2017,"cited_by_count":13},{"year":2016,"cited_by_count":17},{"year":2015,"cited_by_count":13},{"year":2014,"cited_by_count":17},{"year":2013,"cited_by_count":22},{"year":2012,"cited_by_count":20}],"updated_date":"2026-06-17T06:14:20.161405","created_date":"2025-10-10T00:00:00"}
