{"id":"https://openalex.org/W2111330004","doi":"https://doi.org/10.1186/1758-2946-5-s1-p47","title":"Neural network based classification of acute toxicity of phthalate esters to fathead minnow","display_name":"Neural network based classification of acute toxicity of phthalate esters to fathead minnow","publication_year":2013,"publication_date":"2013-03-01","ids":{"openalex":"https://openalex.org/W2111330004","doi":"https://doi.org/10.1186/1758-2946-5-s1-p47","mag":"2111330004"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-5-s1-p47","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-s1-p47","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-5-S1-P47","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-5-S1-P47","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5077763904","display_name":"V. Arulmozhi","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"V Arulmozhi","raw_affiliation_strings":["Dept. of Computer Applications, Tirupur Kumaran College for Women, India"],"affiliations":[{"raw_affiliation_string":"Dept. of Computer Applications, Tirupur Kumaran College for Women, India","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5043539386","display_name":"Rajesh Reghunadhan","orcid":null},"institutions":[{"id":"https://openalex.org/I111575329","display_name":"Bharathiar University","ror":"https://ror.org/04fht8c22","country_code":"IN","type":"education","lineage":["https://openalex.org/I111575329"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Rajesh Reghunadhan","raw_affiliation_strings":["Dept. of Computer Applications, Bharathiar University, Coimbatore, 641046, India","Department of Computer Applications Bharathiar University Coimbatore India"],"affiliations":[{"raw_affiliation_string":"Dept. of Computer Applications, Bharathiar University, Coimbatore, 641046, India","institution_ids":["https://openalex.org/I111575329"]},{"raw_affiliation_string":"Department of Computer Applications Bharathiar University Coimbatore India","institution_ids":["https://openalex.org/I111575329"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5077763904"],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.14329414,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"5","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9922000169754028,"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":0.9922000169754028,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/minnow","display_name":"Minnow","score":0.9296979904174805},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8364781141281128},{"id":"https://openalex.org/keywords/acute-toxicity","display_name":"Acute toxicity","score":0.6447584629058838},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.5701859593391418},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5611222982406616},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4554840922355652},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4437515437602997},{"id":"https://openalex.org/keywords/fish-actinopterygii","display_name":"Fish <Actinopterygii>","score":0.4195255637168884},{"id":"https://openalex.org/keywords/pimephales-promelas","display_name":"Pimephales promelas","score":0.41642463207244873},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4004193842411041},{"id":"https://openalex.org/keywords/toxicity","display_name":"Toxicity","score":0.35033828020095825},{"id":"https://openalex.org/keywords/toxicology","display_name":"Toxicology","score":0.32636916637420654},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2778557538986206},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1770874559879303},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.12309154868125916},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09093138575553894}],"concepts":[{"id":"https://openalex.org/C2776451064","wikidata":"https://www.wikidata.org/wiki/Q3333234","display_name":"Minnow","level":3,"score":0.9296979904174805},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8364781141281128},{"id":"https://openalex.org/C116263406","wikidata":"https://www.wikidata.org/wiki/Q3299024","display_name":"Acute toxicity","level":3,"score":0.6447584629058838},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.5701859593391418},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5611222982406616},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4554840922355652},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4437515437602997},{"id":"https://openalex.org/C2909208804","wikidata":"https://www.wikidata.org/wiki/Q127282","display_name":"Fish <Actinopterygii>","level":2,"score":0.4195255637168884},{"id":"https://openalex.org/C2993305272","wikidata":"https://www.wikidata.org/wiki/Q2700010","display_name":"Pimephales promelas","level":4,"score":0.41642463207244873},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4004193842411041},{"id":"https://openalex.org/C29730261","wikidata":"https://www.wikidata.org/wiki/Q274160","display_name":"Toxicity","level":2,"score":0.35033828020095825},{"id":"https://openalex.org/C33070731","wikidata":"https://www.wikidata.org/wiki/Q7218","display_name":"Toxicology","level":1,"score":0.32636916637420654},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2778557538986206},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1770874559879303},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.12309154868125916},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09093138575553894},{"id":"https://openalex.org/C505870484","wikidata":"https://www.wikidata.org/wiki/Q180538","display_name":"Fishery","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1186/1758-2946-5-s1-p47","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-s1-p47","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-5-S1-P47","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:2605448","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3606153","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-5-s1-p47","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-s1-p47","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-5-S1-P47","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2111330004.pdf","grobid_xml":"https://content.openalex.org/works/W2111330004.grobid-xml"},"referenced_works_count":6,"referenced_works":["https://openalex.org/W1976429239","https://openalex.org/W2037929950","https://openalex.org/W2105054766","https://openalex.org/W2235021847","https://openalex.org/W2907881342","https://openalex.org/W6602231136"],"related_works":["https://openalex.org/W1779270707","https://openalex.org/W2562942292","https://openalex.org/W1963681496","https://openalex.org/W2980432572","https://openalex.org/W2131361573","https://openalex.org/W4242784186","https://openalex.org/W4249612817","https://openalex.org/W2581003252","https://openalex.org/W4255004503","https://openalex.org/W4256426623"],"abstract_inverted_index":{"Chemoinformatics,":[0],"the":[1,16,31,35,99,129,200],"brain":[2],"child":[3],"of":[4,13,19,37,45,62,101,104,120,199],"Frank":[5],"Brown":[6],"[1],":[7],"has":[8],"emerged":[9],"as":[10],"new":[11],"branch":[12],"science":[14],"by":[15,132],"technological":[17],"marriage":[18],"information":[20],"technology":[21],"and":[22,85,125,135,174],"chemistry":[23],"[2,3].":[24],"Quantitative":[25],"Structure-Activity":[26],"Relationships":[27],"(QSARs),":[28],"needed":[29],"for":[30,60,122,144,190],"analysis/drug-design,":[32],"are":[33,81,126,164],"in":[34,128,206],"form":[36],"structural":[38,47],"alerts":[39],"that":[40],"incorporate":[41],"molecular":[42],"substructures,":[43],"presence/absence":[44],"activity,":[46],"relationships,":[48],"etc.":[49],"These":[50],"QSAR":[51,80,112],"can":[52],"be":[53],"used":[54,68,141,205],"to":[55,69,90,107],"perform":[56],"an":[57],"initial":[58],"screening":[59],"classification/labelling.\r\n\r\nQSAR":[61],"acute":[63,102],"toxicity":[64,103,162],"(from":[65],"ECOSAR/TOPKAT)":[66],"is":[67,87,183,204,227,240],"classify":[70,91],"phthalates":[71],"into":[72,93,166],"toxic/nontoxic":[73,94],"group.":[74],"The":[75,117,161,194,229],"multidimensional":[76],"features":[77,113,121,143],"obtained":[78],"from":[79],"having":[82],"high":[83],"overlapping":[84],"it":[86,92],"very":[88,175],"difficult":[89],"groups.":[95],"This":[96],"paper":[97],"presents":[98],"classification":[100,145,225,230],"phthalate":[105],"esters":[106],"fish":[108],"(Fathead":[109],"Minnow)":[110],"with":[111,179],"using":[114,185],"Neural":[115],"Network.":[116],"dataset":[118],"consists":[119],"324":[123],"chemicals":[124],"available":[127],"technical":[130],"report":[131],"Tatiana":[133],"Netzeva":[134],"Andrew":[136],"Worth":[137],"[4].":[138],"We":[139],"have":[140],"four":[142,167],"purpose":[146],"namely,":[147,169],"MW":[148],"(molecular":[149],"weight),":[150],"WSol":[151],"(water":[152],"solubility),":[153],"Kow":[154],"(octanol-water":[155],"partition":[156],"coefficient),":[157],"LC":[158],"(lethal":[159],"concentration).":[160],"values":[163],"divided":[165],"categories,":[168],"no":[170],"concern,":[171],"harmful,":[172],"toxic,":[173],"toxic.\r\n\r\nNeural":[176],"network":[177],"[5]":[178],"100":[180,238],"hidden":[181],"neurons":[182],"trained":[184],"scaled":[186],"conjugate":[187],"gradient":[188],"algorithm":[189],"about":[191],"2000":[192],"epochs.":[193],"following":[195],"code":[196,202],"shows":[197],"part":[198],"Matlab":[201],"which":[203],"our":[207],"classification.\r\n\r\nnet=newpr(traininst',trainlabels',no_hidden_neurons);\r\n\r\nnet.trainParam.epochs":[208],"=":[209,212,214,216,219,221],"2000;":[210],"net.trainParam.goal":[211],"0.00001;\r\n\r\nnet.trainParam.min_grad":[213],"0.000000000000000000000001;\r\n\r\nnet.divideParam.trainRatio":[215],"1;":[217],"net.divideParam.valRatio":[218],"0;\r\n\r\nnet.divideParam.testRatio":[220],"0;":[222],"net=train(net,traininst',trainlabels');\r\n\r\noutput=sim(net,testinst');":[223],"[err,cm]=confusion(testlabels',output);\r\n\r\nsuccessrate=sum(diag(cm))/sum(cm(:))\r\n\r\nThe":[224],"performance":[226],"promising.":[228],"rate":[231],"after":[232],"two":[233],"cross":[234],"validation":[235],"simulated":[236],"over":[237],"runs":[239],"91.36%.":[241]},"counts_by_year":[],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}