{"id":"https://openalex.org/W2169176368","doi":"https://doi.org/10.1021/ci025561j","title":"A Fuzzy ARTMAP-Based Quantitative Structure\u2212Property Relationship (QSPR) for the Henry's Law Constant of Organic Compounds","display_name":"A Fuzzy ARTMAP-Based Quantitative Structure\u2212Property Relationship (QSPR) for the Henry's Law Constant of Organic Compounds","publication_year":2002,"publication_date":"2002-11-27","ids":{"openalex":"https://openalex.org/W2169176368","doi":"https://doi.org/10.1021/ci025561j","mag":"2169176368","pmid":"https://pubmed.ncbi.nlm.nih.gov/12546542"},"language":"en","primary_location":{"id":"doi:10.1021/ci025561j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci025561j","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/A5111960835","display_name":"Denise Yaffe","orcid":null},"institutions":[{"id":"https://openalex.org/I55952717","display_name":"Universidad Rovira i Virgili","ror":"https://ror.org/00g5sqv46","country_code":"ES","type":"education","lineage":["https://openalex.org/I55952717"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Denise Yaffe","raw_affiliation_strings":["Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, and Departament d'Enginyeria Qu\u00edmica, ETSEQ, and Departament d'Enginyeria Inform\u00e0tica, ETSE, Universitat Rovira i Virgili, 43006 Tarragona, Catalunya, Spain"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, and Departament d'Enginyeria Qu\u00edmica, ETSEQ, and Departament d'Enginyeria Inform\u00e0tica, ETSE, Universitat Rovira i Virgili, 43006 Tarragona, Catalunya, Spain","institution_ids":["https://openalex.org/I55952717"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059913443","display_name":"Yoram Cohen","orcid":"https://orcid.org/0000-0002-0756-4699"},"institutions":[{"id":"https://openalex.org/I55952717","display_name":"Universidad Rovira i Virgili","ror":"https://ror.org/00g5sqv46","country_code":"ES","type":"education","lineage":["https://openalex.org/I55952717"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Yoram Cohen","raw_affiliation_strings":["Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, and Departament d'Enginyeria Qu\u00edmica, ETSEQ, and Departament d'Enginyeria Inform\u00e0tica, ETSE, Universitat Rovira i Virgili, 43006 Tarragona, Catalunya, Spain"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, and Departament d'Enginyeria Qu\u00edmica, ETSEQ, and Departament d'Enginyeria Inform\u00e0tica, ETSE, Universitat Rovira i Virgili, 43006 Tarragona, Catalunya, Spain","institution_ids":["https://openalex.org/I55952717"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080589703","display_name":"Gabriela Espinosa","orcid":"https://orcid.org/0009-0005-7138-5627"},"institutions":[{"id":"https://openalex.org/I55952717","display_name":"Universidad Rovira i Virgili","ror":"https://ror.org/00g5sqv46","country_code":"ES","type":"education","lineage":["https://openalex.org/I55952717"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Gabriela Espinosa","raw_affiliation_strings":["Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, and Departament d'Enginyeria Qu\u00edmica, ETSEQ, and Departament d'Enginyeria Inform\u00e0tica, ETSE, Universitat Rovira i Virgili, 43006 Tarragona, Catalunya, Spain"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, and Departament d'Enginyeria Qu\u00edmica, ETSEQ, and Departament d'Enginyeria Inform\u00e0tica, ETSE, Universitat Rovira i Virgili, 43006 Tarragona, Catalunya, Spain","institution_ids":["https://openalex.org/I55952717"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027588100","display_name":"\u00c0lex Arenas","orcid":"https://orcid.org/0000-0003-0937-0334"},"institutions":[{"id":"https://openalex.org/I55952717","display_name":"Universidad Rovira i Virgili","ror":"https://ror.org/00g5sqv46","country_code":"ES","type":"education","lineage":["https://openalex.org/I55952717"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Alex Arenas","raw_affiliation_strings":["Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, and Departament d'Enginyeria Qu\u00edmica, ETSEQ, and Departament d'Enginyeria Inform\u00e0tica, ETSE, Universitat Rovira i Virgili, 43006 Tarragona, Catalunya, Spain"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, and Departament d'Enginyeria Qu\u00edmica, ETSEQ, and Departament d'Enginyeria Inform\u00e0tica, ETSE, Universitat Rovira i Virgili, 43006 Tarragona, Catalunya, Spain","institution_ids":["https://openalex.org/I55952717"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5038131084","display_name":"Francesc Giralt","orcid":"https://orcid.org/0000-0001-5375-3194"},"institutions":[{"id":"https://openalex.org/I55952717","display_name":"Universidad Rovira i Virgili","ror":"https://ror.org/00g5sqv46","country_code":"ES","type":"education","lineage":["https://openalex.org/I55952717"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Francesc Giralt","raw_affiliation_strings":["Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, and Departament d'Enginyeria Qu\u00edmica, ETSEQ, and Departament d'Enginyeria Inform\u00e0tica, ETSE, Universitat Rovira i Virgili, 43006 Tarragona, Catalunya, Spain"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, and Departament d'Enginyeria Qu\u00edmica, ETSEQ, and Departament d'Enginyeria Inform\u00e0tica, ETSE, Universitat Rovira i Virgili, 43006 Tarragona, Catalunya, Spain","institution_ids":["https://openalex.org/I55952717"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5111960835"],"corresponding_institution_ids":["https://openalex.org/I55952717"],"apc_list":null,"apc_paid":null,"fwci":3.1486,"has_fulltext":false,"cited_by_count":57,"citation_normalized_percentile":{"value":0.9270073,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"43","issue":"1","first_page":"85","last_page":"112"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9972000122070312,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9936000108718872,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.9392704963684082},{"id":"https://openalex.org/keywords/henrys-law","display_name":"Henry's law","score":0.6725709438323975},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.6585427522659302},{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.5869830250740051},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5550560355186462},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.5321195721626282},{"id":"https://openalex.org/keywords/backpropagation","display_name":"Backpropagation","score":0.48372891545295715},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4619946777820587},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.44349122047424316},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4105665683746338},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.40334099531173706},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3373678922653198},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3338221311569214},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.32793939113616943},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.20305135846138},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.18104282021522522},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.16981381177902222},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.15104860067367554},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.14517521858215332},{"id":"https://openalex.org/keywords/solubility","display_name":"Solubility","score":0.13408678770065308},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.12762722373008728}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9392704963684082},{"id":"https://openalex.org/C196616695","wikidata":"https://www.wikidata.org/wiki/Q285804","display_name":"Henry's law","level":3,"score":0.6725709438323975},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.6585427522659302},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.5869830250740051},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5550560355186462},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.5321195721626282},{"id":"https://openalex.org/C155032097","wikidata":"https://www.wikidata.org/wiki/Q798503","display_name":"Backpropagation","level":3,"score":0.48372891545295715},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4619946777820587},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.44349122047424316},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4105665683746338},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.40334099531173706},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3373678922653198},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3338221311569214},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.32793939113616943},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.20305135846138},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.18104282021522522},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.16981381177902222},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.15104860067367554},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.14517521858215332},{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.13408678770065308},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12762722373008728},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/ci025561j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci025561j","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:12546542","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12546542","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},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.503.6194","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.503.6194","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://deim.urv.cat/~aarenas/publicacions/pdf/jcics03.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.699999988079071,"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W1488799823","https://openalex.org/W1570664003","https://openalex.org/W1585772109","https://openalex.org/W1974293275","https://openalex.org/W1974976713","https://openalex.org/W1983454490","https://openalex.org/W1986665803","https://openalex.org/W1999380480","https://openalex.org/W2000005919","https://openalex.org/W2005076963","https://openalex.org/W2009057123","https://openalex.org/W2010304681","https://openalex.org/W2012611887","https://openalex.org/W2025150774","https://openalex.org/W2030999469","https://openalex.org/W2032258973","https://openalex.org/W2036115698","https://openalex.org/W2043714200","https://openalex.org/W2051504418","https://openalex.org/W2084277682","https://openalex.org/W2086726822","https://openalex.org/W2088157201","https://openalex.org/W2091056080","https://openalex.org/W2093043944","https://openalex.org/W2106304233","https://openalex.org/W2116011150","https://openalex.org/W2120254941","https://openalex.org/W2125060199","https://openalex.org/W2137437475","https://openalex.org/W2140716723","https://openalex.org/W2144219012","https://openalex.org/W2146725859","https://openalex.org/W2166280719","https://openalex.org/W2169233281","https://openalex.org/W2169356542","https://openalex.org/W3142152711","https://openalex.org/W3148975367","https://openalex.org/W4214777302"],"related_works":["https://openalex.org/W3149724803","https://openalex.org/W2087954428","https://openalex.org/W2033669961","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"],"abstract_inverted_index":{"Quantitative":[0],"structure-property":[1],"relationships":[2],"(QSPRs)":[3],"for":[4,94,110,139,161],"estimating":[5],"a":[6,22,30],"dimensionless":[7],"Henry's":[8,91,162],"Law":[9,92,163],"constant":[10,93,164],"of":[11,33,39,85,104,133,165],"organic":[12,35,166],"compounds":[13],"at":[14],"25":[15],"degrees":[16],"C":[17],"were":[18,54],"developed":[19,42],"based":[20],"on":[21],"fuzzy":[23,88,148],"ARTMAP":[24],"and":[25,47,78,83,106,114,127,135,143,156],"back-propagation":[26,155],"neural":[27,61],"networks":[28],"using":[29],"heterogeneous":[31],"set":[32,38],"495":[34],"compounds.":[36,167],"A":[37],"molecular":[40,51,69],"descriptors":[41,49,66],"from":[43],"PM3":[44],"semiempirical":[45],"MO-theory":[46],"topological":[48],"(second-order":[50],"connectivity":[52],"index)":[53],"used":[55],"as":[56],"input":[57,65],"parameters":[58],"to":[59,153],"the":[60,111,115,140,154],"networks.":[62],"Quantum":[63],"chemical":[64],"included":[67],"average":[68,101,130],"polarizability,":[70],"dipole":[71],"moments":[72],"(total":[73],"point":[74],"charge,":[75],"total":[76,79],"hybridization,":[77],"sum),":[80],"ionization":[81],"potential,":[82],"heat":[84],"formation.":[86],"The":[87,119,147],"ARTMAP/QSPR":[89],"correlated":[90],"-6.72":[95],"</=":[96,98],"logH":[97,108,137],"2.87":[99],"with":[100],"absolute":[102,131],"errors":[103,132],"0.03":[105],"0.13":[107],"units":[109,138],"overall":[112],"data":[113],"test":[116,144],"set,":[117],"respectively.":[118,146],"optimal":[120],"7-17-1":[121],"back-propagation/QSPR":[122],"model":[123],"was":[124,151],"less":[125],"accurate":[126],"exhibited":[128],"larger":[129],"0.28":[134],"0.27":[136],"validation":[141],"(recall)":[142],"sets,":[145],"ARTMAP-based":[149],"QSPR":[150],"superior":[152],"multiple":[157],"linear":[158],"regression/QSPR":[159],"models":[160]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}