{"id":"https://openalex.org/W2071030544","doi":"https://doi.org/10.1021/ci0600206","title":"Neural Networks Convergence Using Physicochemical Data","display_name":"Neural Networks Convergence Using Physicochemical Data","publication_year":2006,"publication_date":"2006-09-01","ids":{"openalex":"https://openalex.org/W2071030544","doi":"https://doi.org/10.1021/ci0600206","mag":"2071030544","pmid":"https://pubmed.ncbi.nlm.nih.gov/16995718"},"language":"en","primary_location":{"id":"doi:10.1021/ci0600206","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0600206","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/A5090707029","display_name":"Mati Karelson","orcid":"https://orcid.org/0000-0002-9643-6380"},"institutions":[{"id":"https://openalex.org/I111112146","display_name":"Tallinn University of Technology","ror":"https://ror.org/0443cwa12","country_code":"EE","type":"education","lineage":["https://openalex.org/I111112146"]},{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]},{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE","US"],"is_corresponding":true,"raw_author_name":"Mati Karelson","raw_affiliation_strings":["Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia, Department of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia, and Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia, Department of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia, and Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611","institution_ids":["https://openalex.org/I111112146","https://openalex.org/I33213144","https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077868077","display_name":"Dimitar A. Dobchev","orcid":"https://orcid.org/0000-0002-8423-2575"},"institutions":[{"id":"https://openalex.org/I111112146","display_name":"Tallinn University of Technology","ror":"https://ror.org/0443cwa12","country_code":"EE","type":"education","lineage":["https://openalex.org/I111112146"]},{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]},{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE","US"],"is_corresponding":false,"raw_author_name":"Dimitar A. Dobchev","raw_affiliation_strings":["Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia, Department of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia, and Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia, Department of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia, and Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611","institution_ids":["https://openalex.org/I111112146","https://openalex.org/I33213144","https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073874532","display_name":"Oleksandr V. Kulshyn","orcid":null},"institutions":[{"id":"https://openalex.org/I111112146","display_name":"Tallinn University of Technology","ror":"https://ror.org/0443cwa12","country_code":"EE","type":"education","lineage":["https://openalex.org/I111112146"]},{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]},{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE","US"],"is_corresponding":false,"raw_author_name":"Oleksandr V. Kulshyn","raw_affiliation_strings":["Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia, Department of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia, and Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia, Department of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia, and Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611","institution_ids":["https://openalex.org/I111112146","https://openalex.org/I33213144","https://openalex.org/I56085075"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082158198","display_name":"Alan R. Katritzky","orcid":null},"institutions":[{"id":"https://openalex.org/I111112146","display_name":"Tallinn University of Technology","ror":"https://ror.org/0443cwa12","country_code":"EE","type":"education","lineage":["https://openalex.org/I111112146"]},{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]},{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE","US"],"is_corresponding":false,"raw_author_name":"Alan R. Katritzky","raw_affiliation_strings":["Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia, Department of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia, and Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia, Department of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia, and Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611","institution_ids":["https://openalex.org/I111112146","https://openalex.org/I33213144","https://openalex.org/I56085075"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5090707029"],"corresponding_institution_ids":["https://openalex.org/I111112146","https://openalex.org/I33213144","https://openalex.org/I56085075"],"apc_list":null,"apc_paid":null,"fwci":3.8781,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.93572715,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":95},"biblio":{"volume":"46","issue":"5","first_page":"1891","last_page":"1897"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9975000023841858,"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":0.9975000023841858,"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":0.996999979019165,"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/T10320","display_name":"Neural Networks and Applications","score":0.9965999722480774,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/levenberg\u2013marquardt-algorithm","display_name":"Levenberg\u2013Marquardt algorithm","score":0.8954925537109375},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.7994163036346436},{"id":"https://openalex.org/keywords/conjugate-gradient-method","display_name":"Conjugate gradient method","score":0.7431033849716187},{"id":"https://openalex.org/keywords/convergence","display_name":"Convergence (economics)","score":0.7203679084777832},{"id":"https://openalex.org/keywords/backpropagation","display_name":"Backpropagation","score":0.6633874773979187},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6381521821022034},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6104673147201538},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.5142633318901062},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.4590429663658142},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.41555094718933105},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3349887728691101}],"concepts":[{"id":"https://openalex.org/C87578567","wikidata":"https://www.wikidata.org/wiki/Q1426494","display_name":"Levenberg\u2013Marquardt algorithm","level":3,"score":0.8954925537109375},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.7994163036346436},{"id":"https://openalex.org/C81184566","wikidata":"https://www.wikidata.org/wiki/Q1191895","display_name":"Conjugate gradient method","level":2,"score":0.7431033849716187},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.7203679084777832},{"id":"https://openalex.org/C155032097","wikidata":"https://www.wikidata.org/wiki/Q798503","display_name":"Backpropagation","level":3,"score":0.6633874773979187},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6381521821022034},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6104673147201538},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.5142633318901062},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.4590429663658142},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.41555094718933105},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3349887728691101},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C50522688","wikidata":"https://www.wikidata.org/wiki/Q189833","display_name":"Economic growth","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","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":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002273","descriptor_name":"Carcinogens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010126","descriptor_name":"Ozone","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010126","descriptor_name":"Ozone","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010126","descriptor_name":"Ozone","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012869","descriptor_name":"Skin Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012869","descriptor_name":"Skin Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012869","descriptor_name":"Skin Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020168","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D020168","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D020168","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 1","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0600206","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0600206","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:16995718","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16995718","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W1498436455","https://openalex.org/W1516720576","https://openalex.org/W1541037889","https://openalex.org/W1976643107","https://openalex.org/W2000349061","https://openalex.org/W2009753156","https://openalex.org/W2010304681","https://openalex.org/W2016879831","https://openalex.org/W2026597735","https://openalex.org/W2033245860","https://openalex.org/W2035560462","https://openalex.org/W2048522468","https://openalex.org/W2060859800","https://openalex.org/W2061748488","https://openalex.org/W2069625044","https://openalex.org/W2074047351","https://openalex.org/W2076702652","https://openalex.org/W2087070363","https://openalex.org/W2095595785","https://openalex.org/W2103414828","https://openalex.org/W2112246162","https://openalex.org/W2122568838","https://openalex.org/W2124776405","https://openalex.org/W2125321906","https://openalex.org/W2155530592","https://openalex.org/W2432517183","https://openalex.org/W2981264952"],"related_works":["https://openalex.org/W2207919472","https://openalex.org/W4312154385","https://openalex.org/W2185955524","https://openalex.org/W3048650638","https://openalex.org/W3164758156","https://openalex.org/W2782354941","https://openalex.org/W2379583542","https://openalex.org/W4321133157","https://openalex.org/W3125078867","https://openalex.org/W2014565402"],"abstract_inverted_index":{"An":[0],"investigation":[1],"of":[2,55,74,87,95,98,101,111,119,125,133],"the":[3,29,35,47,56,82,88,99,102,109,112,120,126,131,134,140],"neural":[4,25,42,103],"network":[5,43,104],"convergence":[6],"and":[7,18,51],"prediction":[8,124],"based":[9,63],"on":[10,64],"three":[11,31],"optimization":[12],"algorithms,":[13],"namely,":[14],"Levenberg-Marquardt,":[15],"conjugate":[16],"gradient,":[17],"delta":[19],"rule,":[20],"is":[21,91,128],"described.":[22],"Several":[23],"simulated":[24],"networks":[26],"built":[27],"using":[28],"above":[30],"algorithms":[32,50],"indicated":[33],"that":[34,78],"Levenberg-Marquardt":[36,89],"optimizer":[37],"implemented":[38],"as":[39,115,117],"a":[40,71],"back-propagation":[41],"converged":[44],"faster":[45],"than":[46],"other":[48],"two":[49],"provides":[52],"in":[53,81,93,139],"most":[54],"cases":[57],"better":[58],"prediction.":[59],"These":[60],"conclusions":[61],"are":[62],"eight":[65],"physicochemical":[66],"data":[67],"sets,":[68],"each":[69],"with":[70,106],"significant":[72],"number":[73],"compounds":[75],"comparable":[76],"to":[77,108],"usually":[79],"used":[80,138],"QSAR/QSPR":[83],"modeling.":[84],"The":[85,123],"superiority":[86],"algorithm":[90],"revealed":[92],"terms":[94],"functional":[96],"dependence":[97],"change":[100],"weights":[105],"respect":[107],"gradient":[110],"error":[113,132],"propagation":[114],"well":[116],"distribution":[118],"weight":[121],"values.":[122],"models":[127],"assessed":[129],"by":[130],"validation":[135],"sets":[136],"not":[137],"training":[141],"process.":[142]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}
