{"id":"https://openalex.org/W2413504594","doi":"https://doi.org/10.1007/978-1-60327-101-1_8","title":"Neural Networks in Building QSAR Models","display_name":"Neural Networks in Building QSAR Models","publication_year":2006,"publication_date":"2006-01-01","ids":{"openalex":"https://openalex.org/W2413504594","doi":"https://doi.org/10.1007/978-1-60327-101-1_8","mag":"2413504594","pmid":"https://pubmed.ncbi.nlm.nih.gov/19065809"},"language":"en","primary_location":{"id":"doi:10.1007/978-1-60327-101-1_8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/978-1-60327-101-1_8","pdf_url":null,"source":{"id":"https://openalex.org/S4210172139","display_name":"Methods in molecular biology","issn_l":"1064-3745","issn":["1064-3745","1940-6029"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Methods in Molecular Biology\u2122","raw_type":"book-chapter"},"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/A5090062144","display_name":"Igor I. Baskin","orcid":"https://orcid.org/0000-0003-0874-1148"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Igor I. Baskin","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, Russia"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055921501","display_name":"Vladimir A. Palyulin","orcid":"https://orcid.org/0000-0001-8792-8386"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Vladimir A. Palyulin","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, Russia"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075772507","display_name":"N. S. Zefirov","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Nikolai S. Zefirov","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, Russia"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5090062144"],"corresponding_institution_ids":["https://openalex.org/I19880235"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":47,"citation_normalized_percentile":{"value":0.20543807,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"458","issue":null,"first_page":"133","last_page":"154"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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":0.98580002784729,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9850999712944031,"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":0.9253959655761719},{"id":"https://openalex.org/keywords/interpretability","display_name":"Interpretability","score":0.735395073890686},{"id":"https://openalex.org/keywords/overfitting","display_name":"Overfitting","score":0.70188307762146},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6272850036621094},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.6078270673751831},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.553935170173645},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4929659366607666}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9253959655761719},{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.735395073890686},{"id":"https://openalex.org/C22019652","wikidata":"https://www.wikidata.org/wiki/Q331309","display_name":"Overfitting","level":3,"score":0.70188307762146},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6272850036621094},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.6078270673751831},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.553935170173645},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4929659366607666}],"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":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001695","descriptor_name":"Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D001695","descriptor_name":"Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D001695","descriptor_name":"Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002623","descriptor_name":"Chemistry Techniques, Analytical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002623","descriptor_name":"Chemistry Techniques, Analytical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002623","descriptor_name":"Chemistry Techniques, Analytical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","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":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","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":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","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":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":2,"locations":[{"id":"doi:10.1007/978-1-60327-101-1_8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/978-1-60327-101-1_8","pdf_url":null,"source":{"id":"https://openalex.org/S4210172139","display_name":"Methods in molecular biology","issn_l":"1064-3745","issn":["1064-3745","1940-6029"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Methods in Molecular Biology\u2122","raw_type":"book-chapter"},{"id":"pmid:19065809","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19065809","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":"Methods in molecular biology (Clifton, N.J.)","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5799999833106995,"display_name":"Sustainable cities and communities","id":"https://metadata.un.org/sdg/11"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":108,"referenced_works":["https://openalex.org/W6839020","https://openalex.org/W36521864","https://openalex.org/W85259421","https://openalex.org/W202822101","https://openalex.org/W229341323","https://openalex.org/W270320574","https://openalex.org/W281964572","https://openalex.org/W283993550","https://openalex.org/W655356045","https://openalex.org/W1504612707","https://openalex.org/W1516478776","https://openalex.org/W1535921018","https://openalex.org/W1561654444","https://openalex.org/W1579845021","https://openalex.org/W1965807998","https://openalex.org/W1966619745","https://openalex.org/W1971256926","https://openalex.org/W1972266664","https://openalex.org/W1974949407","https://openalex.org/W1978508948","https://openalex.org/W1983488327","https://openalex.org/W1988904613","https://openalex.org/W1989078714","https://openalex.org/W1989655890","https://openalex.org/W1991537916","https://openalex.org/W1997957113","https://openalex.org/W1999846848","https://openalex.org/W2000349061","https://openalex.org/W2001300915","https://openalex.org/W2008451846","https://openalex.org/W2010611103","https://openalex.org/W2011262748","https://openalex.org/W2011422283","https://openalex.org/W2012092858","https://openalex.org/W2018340521","https://openalex.org/W2027237537","https://openalex.org/W2031494703","https://openalex.org/W2036594752","https://openalex.org/W2037452557","https://openalex.org/W2037695191","https://openalex.org/W2039196793","https://openalex.org/W2040494696","https://openalex.org/W2042252314","https://openalex.org/W2043205127","https://openalex.org/W2045388630","https://openalex.org/W2046653925","https://openalex.org/W2052226480","https://openalex.org/W2054904072","https://openalex.org/W2055175939","https://openalex.org/W2058044556","https://openalex.org/W2058253251","https://openalex.org/W2060565460","https://openalex.org/W2062790822","https://openalex.org/W2063060349","https://openalex.org/W2065363877","https://openalex.org/W2065645723","https://openalex.org/W2066831037","https://openalex.org/W2068113002","https://openalex.org/W2069556797","https://openalex.org/W2070955875","https://openalex.org/W2071551706","https://openalex.org/W2072163117","https://openalex.org/W2073323016","https://openalex.org/W2077582053","https://openalex.org/W2079225934","https://openalex.org/W2081230466","https://openalex.org/W2082674974","https://openalex.org/W2083534494","https://openalex.org/W2084063085","https://openalex.org/W2085312881","https://openalex.org/W2085902157","https://openalex.org/W2087347207","https://openalex.org/W2090240212","https://openalex.org/W2091706571","https://openalex.org/W2091823093","https://openalex.org/W2101656164","https://openalex.org/W2104161807","https://openalex.org/W2106596127","https://openalex.org/W2111453835","https://openalex.org/W2123799684","https://openalex.org/W2125321906","https://openalex.org/W2126890481","https://openalex.org/W2129142705","https://openalex.org/W2137506087","https://openalex.org/W2139271038","https://openalex.org/W2140369773","https://openalex.org/W2144084689","https://openalex.org/W2146586616","https://openalex.org/W2146725859","https://openalex.org/W2149846618","https://openalex.org/W2151029520","https://openalex.org/W2164165673","https://openalex.org/W2203010869","https://openalex.org/W2204350432","https://openalex.org/W2212449076","https://openalex.org/W2266013919","https://openalex.org/W2322193123","https://openalex.org/W2416552118","https://openalex.org/W2435390458","https://openalex.org/W2478937241","https://openalex.org/W2482550502","https://openalex.org/W2914662677","https://openalex.org/W2985068458","https://openalex.org/W3160276439","https://openalex.org/W3165931875","https://openalex.org/W4232823674","https://openalex.org/W4237693376","https://openalex.org/W4318257003"],"related_works":["https://openalex.org/W4362597605","https://openalex.org/W1574414179","https://openalex.org/W2905433371","https://openalex.org/W4297676672","https://openalex.org/W3009056573","https://openalex.org/W2989932438","https://openalex.org/W1986582023","https://openalex.org/W4387297750","https://openalex.org/W2966829450","https://openalex.org/W2186333919"],"abstract_inverted_index":{"This":[0],"chapter":[1,83,134],"critically":[2],"reviews":[3,92],"some":[4],"of":[5,30,37,47,51,57,63,74,81,89,102,116,128,141],"the":[6,19,28,34,44,49,52,55,61,67,72,82,87,100,103,114,126,142],"important":[7],"methods":[8],"being":[9],"used":[10],"for":[11],"building":[12,110],"quantitative":[13],"structure-activity":[14,38],"relationship":[15],"(QSAR)":[16],"models":[17],"using":[18],"artificial":[20],"neural":[21,75],"networks":[22],"(ANNs).":[23],"It":[24,91],"attends":[25],"predominantly":[26],"to":[27],"use":[29,73,88,101,115],"multilayer":[31],"ANNs":[32],"in":[33,109,120,145],"regression":[35],"analysis":[36],"data.":[39],"The":[40,78,133],"highlighted":[41],"topics":[42],"cover":[43],"approximating":[45],"ability":[46],"ANNs,":[48],"interpretability":[50],"resulting":[53],"models,":[54],"issues":[56],"generalization":[58],"and":[59,65,71,96,106],"memorization,":[60],"problems":[62],"overfitting":[64],"overtraining,":[66],"learning":[68],"dynamics,":[69],"regularization,":[70],"network":[76],"ensembles.":[77],"next":[79],"part":[80],"focuses":[84],"attention":[85],"on":[86],"descriptors.":[90],"different":[93],"descriptor":[94],"selection":[95],"preprocessing":[97],"techniques;":[98],"considers":[99],"substituent,":[104],"substructural,":[105],"superstructural":[107],"descriptors":[108,119],"common":[111],"QSAR":[112,122,131],"models;":[113],"molecular":[117],"field":[118],"three-dimensional":[121],"studies;":[123],"along":[124],"with":[125,136],"prospects":[127],"\"direct\"":[129],"graph-based":[130],"analysis.":[132],"starts":[135],"a":[137],"short":[138],"historical":[139],"survey":[140],"main":[143],"milestones":[144],"this":[146],"area.":[147]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":1}],"updated_date":"2026-03-27T14:29:43.386196","created_date":"2025-10-10T00:00:00"}