{"id":"https://openalex.org/W2114327224","doi":"https://doi.org/10.1109/cibcb.2009.4925736","title":"Application of machine learning approaches on quantitative structure activity relationships","display_name":"Application of machine learning approaches on quantitative structure activity relationships","publication_year":2009,"publication_date":"2009-03-01","ids":{"openalex":"https://openalex.org/W2114327224","doi":"https://doi.org/10.1109/cibcb.2009.4925736","mag":"2114327224"},"language":"en","primary_location":{"id":"doi:10.1109/cibcb.2009.4925736","is_oa":false,"landing_page_url":"https://doi.org/10.1109/cibcb.2009.4925736","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2009 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"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/A5050450017","display_name":"Mariusz Butkiewicz","orcid":"https://orcid.org/0000-0003-2582-9336"},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Mariusz Butkiewicz","raw_affiliation_strings":["Center of Structural Biology, Vanderbilt University, Nashville, TN, USA","Center for Structural Biology at Vanderbilt University, Nashville TN, 37232, USA"],"affiliations":[{"raw_affiliation_string":"Center of Structural Biology, Vanderbilt University, Nashville, TN, USA","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Center for Structural Biology at Vanderbilt University, Nashville TN, 37232, USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036974694","display_name":"Ralf Mueller","orcid":"https://orcid.org/0000-0002-7348-9164"},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ralf Mueller","raw_affiliation_strings":["Center of Structural Biology, Vanderbilt University, Nashville, TN, USA","Center for Structural Biology at Vanderbilt University, Nashville TN, 37232, USA"],"affiliations":[{"raw_affiliation_string":"Center of Structural Biology, Vanderbilt University, Nashville, TN, USA","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Center for Structural Biology at Vanderbilt University, Nashville TN, 37232, USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016996837","display_name":"Danilo Selic","orcid":null},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Danilo Selic","raw_affiliation_strings":["Center of Structural Biology, Vanderbilt University, Nashville, TN, USA","Center for Structural Biology at Vanderbilt University, Nashville TN, 37232, USA"],"affiliations":[{"raw_affiliation_string":"Center of Structural Biology, Vanderbilt University, Nashville, TN, USA","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Center for Structural Biology at Vanderbilt University, Nashville TN, 37232, USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103696700","display_name":"Eric S. Dawson","orcid":null},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eric Dawson","raw_affiliation_strings":["Center of Structural Biology, Vanderbilt University, Nashville, TN, USA","Center for Structural Biology at Vanderbilt University, Nashville TN, 37232, USA"],"affiliations":[{"raw_affiliation_string":"Center of Structural Biology, Vanderbilt University, Nashville, TN, USA","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Center for Structural Biology at Vanderbilt University, Nashville TN, 37232, USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025842562","display_name":"Jens Meiler","orcid":"https://orcid.org/0000-0001-8945-193X"},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jens Meiler","raw_affiliation_strings":["Center of Structural Biology, Vanderbilt University, Nashville, TN, USA","Center for Structural Biology at Vanderbilt University, Nashville TN, 37232, USA"],"affiliations":[{"raw_affiliation_string":"Center of Structural Biology, Vanderbilt University, Nashville, TN, USA","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Center for Structural Biology at Vanderbilt University, Nashville TN, 37232, USA","institution_ids":["https://openalex.org/I200719446"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5050450017"],"corresponding_institution_ids":["https://openalex.org/I200719446"],"apc_list":null,"apc_paid":null,"fwci":3.085,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.91727024,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":null,"issue":null,"first_page":"255","last_page":"262"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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/T10077","display_name":"Neuroscience and Neuropharmacology Research","score":0.9976999759674072,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9965999722480774,"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/support-vector-machine","display_name":"Support vector machine","score":0.7700389623641968},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.7640115022659302},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.7432203888893127},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6310615539550781},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5922808647155762},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5323218703269958}],"concepts":[{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.7700389623641968},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.7640115022659302},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.7432203888893127},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6310615539550781},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5922808647155762},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5323218703269958}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/cibcb.2009.4925736","is_oa":false,"landing_page_url":"https://doi.org/10.1109/cibcb.2009.4925736","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2009 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16","score":0.7599999904632568}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W1506030343","https://openalex.org/W1964357740","https://openalex.org/W1983664266","https://openalex.org/W1987860220","https://openalex.org/W1991272199","https://openalex.org/W1994126845","https://openalex.org/W2001887813","https://openalex.org/W2010546664","https://openalex.org/W2017673895","https://openalex.org/W2026429211","https://openalex.org/W2028554055","https://openalex.org/W2038505488","https://openalex.org/W2043166209","https://openalex.org/W2049812048","https://openalex.org/W2051790677","https://openalex.org/W2052367365","https://openalex.org/W2071020270","https://openalex.org/W2076657942","https://openalex.org/W2082194907","https://openalex.org/W2089578131","https://openalex.org/W2090240212","https://openalex.org/W2101918197","https://openalex.org/W2106042714","https://openalex.org/W2117401151","https://openalex.org/W2123376283","https://openalex.org/W2125055259","https://openalex.org/W2137226992","https://openalex.org/W2140877498","https://openalex.org/W2140899588","https://openalex.org/W2143908786","https://openalex.org/W2145784250","https://openalex.org/W2146445418","https://openalex.org/W2153476503","https://openalex.org/W2155120951","https://openalex.org/W2156909104","https://openalex.org/W2164905647","https://openalex.org/W2169167520","https://openalex.org/W2212449076","https://openalex.org/W3023786531","https://openalex.org/W4230674625","https://openalex.org/W4406059073"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W3046775127","https://openalex.org/W3107602296","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W4364306694","https://openalex.org/W4312192474","https://openalex.org/W4283697347"],"abstract_inverted_index":{"Machine":[0],"Learning":[1],"techniques":[2,79],"are":[3],"successfully":[4],"applied":[5],"to":[6,26,53,142],"establish":[7],"quantitative":[8],"relations":[9],"between":[10],"chemical":[11],"structure":[12],"and":[13,46,73,88,92,102,109],"biological":[14,30],"activity":[15],"(QSAR),":[16],"i.e.":[17],"classify":[18],"compounds":[19,62],"as":[20,66],"active":[21,118],"or":[22],"inactive":[23],"with":[24],"respect":[25],"a":[27,35],"specific":[28],"target":[29],"system.":[31],"This":[32],"paper":[33],"presents":[34],"comparison":[36],"of":[37,56,76,85,99,116,139],"artificial":[38],"neural":[39],"networks":[40],"(ANN),":[41],"support":[42],"vector":[43],"machines":[44],"(SVM),":[45],"decision":[47],"trees":[48],"(DT)":[49],"in":[50],"an":[51,93],"effort":[52],"identify":[54],"potentiators":[55],"metabotropic":[57],"glutamate":[58],"receptor":[59],"5":[60],"(mGluR5),":[61],"that":[63],"have":[64],"potential":[65,137],"novel":[67],"treatments":[68],"against":[69],"schizophrenia.":[70],"When":[71],"training":[72],"testing":[74],"each":[75],"the":[77,81,96,113,120,131,136],"three":[78,125],"on":[80],"same":[82],"dataset":[83],"enrichments":[84],"61,":[86],"64,":[87],"43":[89],"were":[90,127,133],"obtained":[91],"area":[94],"under":[95],"curve":[97],"(AUC)":[98],"0.77,":[100],"0.78,":[101],"0.63":[103],"was":[104],"determined":[105],"for":[106,123],"ANNs,":[107],"SVMs,":[108],"DTs,":[110],"respectively.":[111],"For":[112],"top":[114],"percentile":[115],"predicted":[117],"compounds,":[119],"true":[121],"positives":[122],"all":[124],"methods":[126],"highly":[128],"similar,":[129],"while":[130],"inactives":[132],"diverse":[134],"offering":[135],"use":[138],"jury":[140],"approaches":[141],"improve":[143],"prediction":[144],"accuracy.":[145]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
