{"id":"https://openalex.org/W2099541593","doi":"https://doi.org/10.1021/ci9700384","title":"Using Artificial Neural Networks To Classify the Activity of Capsaicin and Its Analogues","display_name":"Using Artificial Neural Networks To Classify the Activity of Capsaicin and Its Analogues","publication_year":1997,"publication_date":"1997-11-01","ids":{"openalex":"https://openalex.org/W2099541593","doi":"https://doi.org/10.1021/ci9700384","mag":"2099541593","pmid":"https://pubmed.ncbi.nlm.nih.gov/9392859"},"language":"en","primary_location":{"id":"doi:10.1021/ci9700384","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9700384","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5052444966","display_name":"Seyed Mohammad Sadegh Hosseini","orcid":"https://orcid.org/0000-0003-2534-7193"},"institutions":[{"id":"https://openalex.org/I129604602","display_name":"The University of Sydney","ror":"https://ror.org/0384j8v12","country_code":"AU","type":"education","lineage":["https://openalex.org/I129604602"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"M. Hosseini","raw_affiliation_strings":["Department of Pharmacology, The University of Sydney, Sydney, NSW 2006, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, The University of Sydney, Sydney, NSW 2006, Australia","institution_ids":["https://openalex.org/I129604602"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111710920","display_name":"D.J. Maddalena","orcid":null},"institutions":[{"id":"https://openalex.org/I129604602","display_name":"The University of Sydney","ror":"https://ror.org/0384j8v12","country_code":"AU","type":"education","lineage":["https://openalex.org/I129604602"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"D. J. Maddalena","raw_affiliation_strings":["Department of Pharmacology, The University of Sydney, Sydney, NSW 2006, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, The University of Sydney, Sydney, NSW 2006, Australia","institution_ids":["https://openalex.org/I129604602"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027911643","display_name":"Ian Spence","orcid":"https://orcid.org/0000-0002-7382-8170"},"institutions":[{"id":"https://openalex.org/I129604602","display_name":"The University of Sydney","ror":"https://ror.org/0384j8v12","country_code":"AU","type":"education","lineage":["https://openalex.org/I129604602"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"I. Spence","raw_affiliation_strings":["Department of Pharmacology, The University of Sydney, Sydney, NSW 2006, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, The University of Sydney, Sydney, NSW 2006, Australia","institution_ids":["https://openalex.org/I129604602"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I129604602"],"apc_list":null,"apc_paid":null,"fwci":1.9899,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.85834576,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"37","issue":"6","first_page":"1129","last_page":"1137"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9894000291824341,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9894000291824341,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9812999963760376,"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/T11204","display_name":"Ion Channels and Receptors","score":0.9749000072479248,"subfield":{"id":"https://openalex.org/subfields/2809","display_name":"Sensory Systems"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pruning","display_name":"Pruning","score":0.779883861541748},{"id":"https://openalex.org/keywords/capsaicin","display_name":"Capsaicin","score":0.7645345330238342},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.757570743560791},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.7394148707389832},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.556357204914093},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5444763898849487},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.5377004742622375},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.46445274353027344},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4294908344745636},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4226679801940918},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3664398193359375},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3007058799266815},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.09222415089607239},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.0506269633769989}],"concepts":[{"id":"https://openalex.org/C108010975","wikidata":"https://www.wikidata.org/wiki/Q500094","display_name":"Pruning","level":2,"score":0.779883861541748},{"id":"https://openalex.org/C2780051329","wikidata":"https://www.wikidata.org/wiki/Q273169","display_name":"Capsaicin","level":3,"score":0.7645345330238342},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.757570743560791},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.7394148707389832},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.556357204914093},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5444763898849487},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.5377004742622375},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.46445274353027344},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4294908344745636},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4226679801940918},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3664398193359375},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3007058799266815},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09222415089607239},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0506269633769989},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C6557445","wikidata":"https://www.wikidata.org/wiki/Q173113","display_name":"Agronomy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D002211","descriptor_name":"Capsaicin","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D002211","descriptor_name":"Capsaicin","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D002211","descriptor_name":"Capsaicin","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D002211","descriptor_name":"Capsaicin","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002211","descriptor_name":"Capsaicin","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002211","descriptor_name":"Capsaicin","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002211","descriptor_name":"Capsaicin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002211","descriptor_name":"Capsaicin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002211","descriptor_name":"Capsaicin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","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":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci9700384","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9700384","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:9392859","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/9392859","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":13,"referenced_works":["https://openalex.org/W1585772109","https://openalex.org/W1963644224","https://openalex.org/W1970489994","https://openalex.org/W1971777813","https://openalex.org/W1974949407","https://openalex.org/W1977402279","https://openalex.org/W1987446850","https://openalex.org/W1991453563","https://openalex.org/W2042346822","https://openalex.org/W2059280933","https://openalex.org/W2066763672","https://openalex.org/W2081982874","https://openalex.org/W3142152711"],"related_works":["https://openalex.org/W3149724803","https://openalex.org/W2087954428","https://openalex.org/W2148009427","https://openalex.org/W1518515965","https://openalex.org/W1978931025","https://openalex.org/W2950619713","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W2753230657","https://openalex.org/W2165637039"],"abstract_inverted_index":{"Back-propagation":[0],"artificial":[1],"neural":[2],"networks":[3],"(ANNs)":[4],"were":[5],"trained":[6,99],"with":[7],"parameters":[8,106],"derived":[9,107],"from":[10,108],"different":[11,112],"molecular":[12,19,113],"structure":[13,114],"representation":[14],"methods,":[15],"including":[16],"topological":[17],"indices,":[18],"connectivity,":[20],"and":[21,50,57,78],"novel":[22],"physicochemical":[23],"descriptors":[24],"to":[25],"model":[26,40],"the":[27,48,61,64,87,93],"structure--activity":[28],"relationship":[29],"of":[30,34,45,67,74,80,89,96,104,111],"a":[31,42,109],"large":[32],"series":[33],"capsaicin":[35,69],"analogues.":[36],"The":[37],"ANN":[38],"QSAR":[39],"produced":[41],"high":[43],"level":[44],"correlation":[46],"between":[47],"experimental":[49],"predicted":[51,63],"data.":[52],"After":[53],"optimization,":[54],"using":[55],"cross-validation":[56],"selective":[58],"pruning":[59],"techniques,":[60],"ANNs":[62,90],"EC50":[65],"values":[66],"101":[68],"analogues,":[70],"correctly":[71],"classifying":[72],"34":[73],"41":[75],"inactive":[76],"compounds":[77],"58":[79],"60":[81],"active":[82],"compounds.":[83],"These":[84],"results":[85],"demonstrate":[86],"capability":[88],"for":[91],"predicting":[92],"biological":[94],"activity":[95],"drugs,":[97],"when":[98],"on":[100],"an":[101],"optimal":[102],"set":[103],"input":[105],"combination":[110],"representations.":[115]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}