{"id":"https://openalex.org/W2806715130","doi":"https://doi.org/10.1021/acs.jcim.8b00124","title":"Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure\u2013Activity Relationship Models","display_name":"Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure\u2013Activity Relationship Models","publication_year":2018,"publication_date":"2018-05-29","ids":{"openalex":"https://openalex.org/W2806715130","doi":"https://doi.org/10.1021/acs.jcim.8b00124","mag":"2806715130","pmid":"https://pubmed.ncbi.nlm.nih.gov/29809005"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00124","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00124","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://www.ncbi.nlm.nih.gov/pmc/articles/7917006","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5067687769","display_name":"Vin\u00edcius M. Alves","orcid":"https://orcid.org/0000-0002-6182-1748"},"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"]},{"id":"https://openalex.org/I68106152","display_name":"Universidade Federal de Goi\u00e1s","ror":"https://ror.org/0039d5757","country_code":"BR","type":"education","lineage":["https://openalex.org/I68106152"]}],"countries":["BR","US"],"is_corresponding":false,"raw_author_name":"Vinicius M. Alves","raw_affiliation_strings":["Laboratory for Molecular Modeling and Design, Department of Pharmacy, Federal University of Goias, Goiania, GO 74605-170, Brazil","Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling and Design, Department of Pharmacy, Federal University of Goias, Goiania, GO 74605-170, Brazil","institution_ids":["https://openalex.org/I68106152"]},{"raw_affiliation_string":"Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101738138","display_name":"Alexander Golbraikh","orcid":"https://orcid.org/0000-0003-1711-7953"},"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":"Alexander Golbraikh","raw_affiliation_strings":["Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074498235","display_name":"Stephen J. Capuzzi","orcid":"https://orcid.org/0000-0003-0001-8211"},"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":"Stephen J. Capuzzi","raw_affiliation_strings":["Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088284443","display_name":"Kammy Liu","orcid":null},"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":"Kammy Liu","raw_affiliation_strings":["Department of Computer Science, University of North Carolina, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, University of North Carolina, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011767361","display_name":"Wai In Lam","orcid":null},"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":"Wai In Lam","raw_affiliation_strings":["Department of Computer Science, University of North Carolina, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, University of North Carolina, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001438691","display_name":"Daniel Korn","orcid":"https://orcid.org/0000-0002-1780-9872"},"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":"Daniel Robert Korn","raw_affiliation_strings":["Department of Computer Science, University of North Carolina, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, University of North Carolina, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043250512","display_name":"Diane Pozefsky","orcid":null},"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":"Diane Pozefsky","raw_affiliation_strings":["Department of Computer Science, University of North Carolina, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, University of North Carolina, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071012302","display_name":"Carolina Horta Andrade","orcid":"https://orcid.org/0000-0003-0101-1492"},"institutions":[{"id":"https://openalex.org/I68106152","display_name":"Universidade Federal de Goi\u00e1s","ror":"https://ror.org/0039d5757","country_code":"BR","type":"education","lineage":["https://openalex.org/I68106152"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Carolina Horta Andrade","raw_affiliation_strings":["Laboratory for Molecular Modeling and Design, Department of Pharmacy, Federal University of Goias, Goiania, GO 74605-170, Brazil"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling and Design, Department of Pharmacy, Federal University of Goias, Goiania, GO 74605-170, Brazil","institution_ids":["https://openalex.org/I68106152"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029916489","display_name":"Eugene Muratov","orcid":"https://orcid.org/0000-0003-4616-7036"},"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"]},{"id":"https://openalex.org/I40179345","display_name":"Odessa National Polytechnic University","ror":"https://ror.org/05xaz0w84","country_code":"UA","type":"education","lineage":["https://openalex.org/I40179345"]}],"countries":["UA","US"],"is_corresponding":true,"raw_author_name":"Eugene N. Muratov","raw_affiliation_strings":["Department of Chemical Technology, Odessa National Polytechnic University, Odessa, 65000, Ukraine","Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Technology, Odessa National Polytechnic University, Odessa, 65000, Ukraine","institution_ids":["https://openalex.org/I40179345"]},{"raw_affiliation_string":"Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"last","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 Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5029916489","https://openalex.org/A5078536199"],"corresponding_institution_ids":["https://openalex.org/I114027177","https://openalex.org/I40179345"],"apc_list":null,"apc_paid":null,"fwci":5.3422,"has_fulltext":false,"cited_by_count":51,"citation_normalized_percentile":{"value":0.96382915,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"58","issue":"6","first_page":"1214","last_page":"1223"},"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9811000227928162,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9754999876022339,"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/interpretability","display_name":"Interpretability","score":0.8198045492172241},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7213505506515503},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5854809880256653},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.552320659160614},{"id":"https://openalex.org/keywords/skin-sensitization","display_name":"Skin sensitization","score":0.5154255628585815},{"id":"https://openalex.org/keywords/simplicity","display_name":"Simplicity","score":0.5126025080680847},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5110388994216919},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4056841731071472}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.8198045492172241},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7213505506515503},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5854809880256653},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.552320659160614},{"id":"https://openalex.org/C3018346242","wikidata":"https://www.wikidata.org/wiki/Q4826986","display_name":"Skin sensitization","level":3,"score":0.5154255628585815},{"id":"https://openalex.org/C2776372474","wikidata":"https://www.wikidata.org/wiki/Q508291","display_name":"Simplicity","level":2,"score":0.5126025080680847},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5110388994216919},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4056841731071472},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C2776217527","wikidata":"https://www.wikidata.org/wiki/Q944828","display_name":"Sensitization","level":2,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","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}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":"D009153","descriptor_name":"Mutagens","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D009153","descriptor_name":"Mutagens","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D009153","descriptor_name":"Mutagens","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","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":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.8b00124","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00124","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:29809005","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29809005","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:pubmedcentral.nih.gov:7917006","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7917006","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:7917006","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7917006","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2417395055","display_name":null,"funder_award_id":"201310267001095","funder_id":"https://openalex.org/F4320323204","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Goi\u00e1s"},{"id":"https://openalex.org/G3010993266","display_name":null,"funder_award_id":"1U01CA207160","funder_id":"https://openalex.org/F4320337351","funder_display_name":"National Cancer Institute"},{"id":"https://openalex.org/G7406179695","display_name":null,"funder_award_id":"400760/2014-2","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"},{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"},{"id":"https://openalex.org/F4320323204","display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Goi\u00e1s","ror":"https://ror.org/00w8cq239"},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W1510223697","https://openalex.org/W1604656995","https://openalex.org/W1757990252","https://openalex.org/W1965313623","https://openalex.org/W1975302305","https://openalex.org/W1977405994","https://openalex.org/W1990810992","https://openalex.org/W2001603971","https://openalex.org/W2002097322","https://openalex.org/W2004685711","https://openalex.org/W2007344527","https://openalex.org/W2009313526","https://openalex.org/W2017398555","https://openalex.org/W2021389393","https://openalex.org/W2033757486","https://openalex.org/W2039183761","https://openalex.org/W2042278642","https://openalex.org/W2049821594","https://openalex.org/W2052226480","https://openalex.org/W2052396986","https://openalex.org/W2053663403","https://openalex.org/W2057069496","https://openalex.org/W2058220696","https://openalex.org/W2071158076","https://openalex.org/W2087482484","https://openalex.org/W2087661061","https://openalex.org/W2095404370","https://openalex.org/W2096729078","https://openalex.org/W2100916935","https://openalex.org/W2120869341","https://openalex.org/W2128245586","https://openalex.org/W2157851318","https://openalex.org/W2159887157","https://openalex.org/W2160305962","https://openalex.org/W2266978829","https://openalex.org/W2338869448","https://openalex.org/W2339172638","https://openalex.org/W2340758475","https://openalex.org/W2346032794","https://openalex.org/W2394108223","https://openalex.org/W2401258374","https://openalex.org/W2409107625","https://openalex.org/W2412746331","https://openalex.org/W2425280153","https://openalex.org/W2464316836","https://openalex.org/W2474575800","https://openalex.org/W2522945796","https://openalex.org/W2528645315","https://openalex.org/W2531064432","https://openalex.org/W2566608221","https://openalex.org/W2586253560","https://openalex.org/W2610808267","https://openalex.org/W2767290400","https://openalex.org/W2787568625","https://openalex.org/W2911964244"],"related_works":["https://openalex.org/W2905433371","https://openalex.org/W2368019753","https://openalex.org/W2333930193","https://openalex.org/W2888392564","https://openalex.org/W2737356002","https://openalex.org/W4310278675","https://openalex.org/W2024874778","https://openalex.org/W1986582023","https://openalex.org/W3187885893","https://openalex.org/W4247717154"],"abstract_inverted_index":{"Multiple":[0],"approaches":[1],"to":[2,33,69,137,159,172],"quantitative":[3],"structure-activity":[4],"relationship":[5],"(QSAR)":[6],"modeling":[7],"using":[8],"various":[9],"statistical":[10],"or":[11],"machine":[12],"learning":[13],"techniques":[14],"and":[15,49,61,109,112,152,163,183],"different":[16,76,97],"types":[17,77],"of":[18,41,78,139,149],"chemical":[19,79],"descriptors":[20,80],"have":[21,91],"been":[22],"developed":[23],"over":[24],"the":[25,39,70,87,114,187],"years.":[26],"Oftentimes":[27],"models":[28,94,127,145],"are":[29],"used":[30],"in":[31,147],"consensus":[32,121,177],"make":[34],"more":[35,175],"accurate":[36,60],"predictions":[37],"at":[38,186],"expense":[40],"model":[42],"interpretation.":[43],"We":[44,124,155],"propose":[45],"a":[46,169,173],"simple,":[47],"fast,":[48],"reliable":[50,164],"method":[51,65],"termed":[52],"Multi-Descriptor":[53],"Read":[54],"Across":[55],"(MuDRA)":[56],"for":[57,82,95],"developing":[58],"both":[59],"interpretable":[62],"models.":[63,142],"The":[64],"is":[66,181],"conceptually":[67],"related":[68],"well-known":[71],"kNN":[72],"approach":[73],"but":[74],"uses":[75],"simultaneously":[81],"similarity":[83],"assessment.":[84],"To":[85],"benchmark":[86],"new":[88],"method,":[89],"we":[90],"built":[92,128],"MuDRA":[93,130,144,167,180],"six":[96],"end":[98],"points":[99],"(Ames":[100],"mutagenicity,":[101],"aquatic":[102],"toxicity,":[103],"hepatotoxicity,":[104],"hERG":[105],"liability,":[106],"skin":[107],"sensitization,":[108],"endocrine":[110],"disruption)":[111],"compared":[113],"results":[115],"with":[116,119,129],"those":[117],"generated":[118],"conventional":[120,140],"QSAR":[122,141,178],"modeling.":[123,179],"find":[125],"that":[126,138,157],"show":[131],"consistently":[132],"high":[133],"external":[134],"accuracy":[135],"similar":[136],"However,":[143],"excel":[146],"terms":[148],"transparency,":[150],"interpretability,":[151],"computational":[153],"efficiency.":[154],"posit":[156],"due":[158],"its":[160],"methodological":[161],"simplicity":[162],"predictive":[165],"accuracy,":[166],"provides":[168],"powerful":[170],"alternative":[171],"much":[174],"complex":[176],"implemented":[182],"freely":[184],"available":[185],"Chembench":[188],"web":[189],"portal":[190],"(":[191],"https://chembench.mml.unc.edu/mudra":[192],").":[193]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":9},{"year":2021,"cited_by_count":10},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":5}],"updated_date":"2026-03-27T14:29:43.386196","created_date":"2018-06-13T00:00:00"}
