{"id":"https://openalex.org/W2011018037","doi":"https://doi.org/10.1142/s0218213011000140","title":"A REPRESENTATION TO APPLY USUAL DATA MINING TECHNIQUES TO CHEMICAL REACTIONS \u2014 ILLUSTRATION ON THE RATE CONSTANT OF <font>S</font><sub><font>N</font></sub>2 REACTIONS IN WATER","display_name":"A REPRESENTATION TO APPLY USUAL DATA MINING TECHNIQUES TO CHEMICAL REACTIONS \u2014 ILLUSTRATION ON THE RATE CONSTANT OF <font>S</font><sub><font>N</font></sub>2 REACTIONS IN WATER","publication_year":2011,"publication_date":"2011-04-01","ids":{"openalex":"https://openalex.org/W2011018037","doi":"https://doi.org/10.1142/s0218213011000140","mag":"2011018037"},"language":"en","primary_location":{"id":"doi:10.1142/s0218213011000140","is_oa":false,"landing_page_url":"https://doi.org/10.1142/s0218213011000140","pdf_url":null,"source":{"id":"https://openalex.org/S178780388","display_name":"International Journal of Artificial Intelligence Tools","issn_l":"0218-2130","issn":["0218-2130","1793-6349"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319815","host_organization_name":"World Scientific","host_organization_lineage":["https://openalex.org/P4310319815"],"host_organization_lineage_names":["World Scientific"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal on Artificial Intelligence Tools","raw_type":"journal-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/A5064511503","display_name":"Frank Hoonakker","orcid":null},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"FRANK HOONAKKER","raw_affiliation_strings":["Chemoinformatics laboratory, University of Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemoinformatics laboratory, University of Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031496807","display_name":"Nicolas Lachiche","orcid":"https://orcid.org/0000-0003-4318-4252"},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"NICOLAS LACHICHE","raw_affiliation_strings":["LSIIT, University of Strasbourg, Pole API, Bd Brant, 67400 Illkirch, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"LSIIT, University of Strasbourg, Pole API, Bd Brant, 67400 Illkirch, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre Varnek","orcid":"https://orcid.org/0000-0003-1886-925X"},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"ALEXANDRE VARNEK","raw_affiliation_strings":["Chemoinformatics laboratory, University of Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemoinformatics laboratory, University of Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084583936","display_name":"Alain Wagner","orcid":"https://orcid.org/0000-0003-3125-601X"},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"ALAIN WAGNER","raw_affiliation_strings":["Functional ChemoSystems, University of Strasbourg, 74 route du Rhin, 67401 Illkirch Cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Functional ChemoSystems, University of Strasbourg, 74 route du Rhin, 67401 Illkirch Cedex, France","institution_ids":["https://openalex.org/I68947357"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I68947357"],"apc_list":null,"apc_paid":null,"fwci":0.9572,"has_fulltext":false,"cited_by_count":64,"citation_normalized_percentile":{"value":0.74794293,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"20","issue":"02","first_page":"253","last_page":"270"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9945999979972839,"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":0.9945999979972839,"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/T13083","display_name":"Advanced Text Analysis Techniques","score":0.9075000286102295,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6566580533981323},{"id":"https://openalex.org/keywords/font","display_name":"Font","score":0.5133880376815796},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.49715378880500793},{"id":"https://openalex.org/keywords/merge","display_name":"Merge (version control)","score":0.48108789324760437},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.463803768157959},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.45762357115745544},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4558708369731903},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.36470556259155273},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3644202947616577},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.31148087978363037},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.1725255250930786}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6566580533981323},{"id":"https://openalex.org/C2777737414","wikidata":"https://www.wikidata.org/wiki/Q4868296","display_name":"Font","level":2,"score":0.5133880376815796},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.49715378880500793},{"id":"https://openalex.org/C197129107","wikidata":"https://www.wikidata.org/wiki/Q1921621","display_name":"Merge (version control)","level":2,"score":0.48108789324760437},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.463803768157959},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.45762357115745544},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4558708369731903},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.36470556259155273},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3644202947616577},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.31148087978363037},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.1725255250930786},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","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/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1142/s0218213011000140","is_oa":false,"landing_page_url":"https://doi.org/10.1142/s0218213011000140","pdf_url":null,"source":{"id":"https://openalex.org/S178780388","display_name":"International Journal of Artificial Intelligence Tools","issn_l":"0218-2130","issn":["0218-2130","1793-6349"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319815","host_organization_name":"World Scientific","host_organization_lineage":["https://openalex.org/P4310319815"],"host_organization_lineage_names":["World Scientific"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal on Artificial Intelligence Tools","raw_type":"journal-article"},{"id":"pmh:oai:HAL:hal-04847554v1","is_oa":false,"landing_page_url":"https://hal.science/hal-04847554","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"International Journal on Artificial Intelligence Tools, 2012, 20 (02), pp.253-270. &#x27E8;10.1142/s0218213011000140&#x27E9;","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6","score":0.8299999833106995}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W417995331","https://openalex.org/W1531524766","https://openalex.org/W1570448133","https://openalex.org/W1973420497","https://openalex.org/W2021045190","https://openalex.org/W2033788780","https://openalex.org/W2048017492","https://openalex.org/W2052644203","https://openalex.org/W2054244760","https://openalex.org/W2059713851","https://openalex.org/W2104742871","https://openalex.org/W2129142705","https://openalex.org/W2215622313","https://openalex.org/W4206727053","https://openalex.org/W4213151958"],"related_works":["https://openalex.org/W2147687867","https://openalex.org/W2582695981","https://openalex.org/W2496907786","https://openalex.org/W2483185727","https://openalex.org/W2612325988","https://openalex.org/W2490611030","https://openalex.org/W3022607756","https://openalex.org/W2326471857","https://openalex.org/W2327192489","https://openalex.org/W2487016776"],"abstract_inverted_index":{"Chemical":[0],"reactions":[1,58,95],"always":[2],"involve":[3],"several":[4],"molecules":[5,26,44],"of":[6,38,91],"two":[7,118],"types,":[8],"reactants":[9],"and":[10,61,75,109],"products.":[11],"Existing":[12],"data":[13,121],"mining":[14,122],"techniques,":[15],"eg.":[16],"Quantitative":[17],"Structure":[18],"Activity":[19],"Relationship":[20],"(QSAR)":[21],"methods,":[22],"deal":[23],"with":[24],"individual":[25],"only.":[27],"In":[28],"this":[29],"article,":[30],"we":[31],"propose":[32],"to":[33,41,56,62,84,117],"use":[34],"a":[35,47],"Condensed":[36],"Graph":[37],"Reaction":[39],"(CGR)":[40],"merge":[42],"all":[43],"involved":[45],"in":[46,96],"reaction":[48],"into":[49],"one":[50,55],"molecular":[51],"graph.":[52],"This":[53,112],"allows":[54],"consider":[57],"as":[59],"pseudo-molecules":[60],"develop":[63],"QSAR":[64],"models":[65,86],"based":[66],"on":[67],"fragment":[68,77],"descriptors.":[69],"Then":[70],"ISIDA":[71],"(In":[72],"SIlico":[73],"Design":[74],"Analysis)":[76],"descriptors":[78],"built":[79],"from":[80],"CGRs":[81],"are":[82],"used":[83],"generate":[85],"for":[87],"the":[88],"rate":[89],"constant":[90],"S":[92],"N":[93],"2":[94],"water,":[97],"using":[98],"three":[99],"usual":[100],"attribute-value":[101],"regression":[102,110],"algorithms":[103],"(linear":[104],"regression,":[105],"support":[106],"vector":[107],"machine,":[108],"trees).":[111],"approach":[113],"is":[114],"compared":[115],"favorably":[116],"state-of-the-art":[119],"relational":[120],"techniques.":[123]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":13},{"year":2020,"cited_by_count":5},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2016-06-24T00:00:00"}