{"id":"https://openalex.org/W2005040744","doi":"https://doi.org/10.1021/ci100410h","title":"Modeling and Benchmark Data Set for the Inhibition of c-Jun N-terminal Kinase-3","display_name":"Modeling and Benchmark Data Set for the Inhibition of c-Jun N-terminal Kinase-3","publication_year":2011,"publication_date":"2011-01-31","ids":{"openalex":"https://openalex.org/W2005040744","doi":"https://doi.org/10.1021/ci100410h","mag":"2005040744","pmid":"https://pubmed.ncbi.nlm.nih.gov/21280627"},"language":"en","primary_location":{"id":"doi:10.1021/ci100410h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100410h","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","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/A5022627365","display_name":"Verena Schattel","orcid":null},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Verena Schattel","raw_affiliation_strings":["Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard Karls University of T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard Karls University of T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035710038","display_name":"Georg Hinselmann","orcid":null},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Georg Hinselmann","raw_affiliation_strings":["Center for Bioinformatics (ZBIT), Eberhard Karls University of T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics (ZBIT), Eberhard Karls University of T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066354297","display_name":"Andreas Jahn","orcid":"https://orcid.org/0000-0003-0207-0224"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Jahn","raw_affiliation_strings":["Center for Bioinformatics (ZBIT), Eberhard Karls University of T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics (ZBIT), Eberhard Karls University of T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004958444","display_name":"Andreas Zell","orcid":"https://orcid.org/0000-0003-3299-2211"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Zell","raw_affiliation_strings":["Center for Bioinformatics (ZBIT), Eberhard Karls University of T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics (ZBIT), Eberhard Karls University of T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5031324853","display_name":"Stefan Laufer","orcid":"https://orcid.org/0000-0001-6952-1486"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Stefan Laufer","raw_affiliation_strings":["Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard Karls University of T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard Karls University of T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5022627365"],"corresponding_institution_ids":["https://openalex.org/I8087733"],"apc_list":null,"apc_paid":null,"fwci":0.6277,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.67795571,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"51","issue":"3","first_page":"670","last_page":"679"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T11533","display_name":"Melanoma and MAPK Pathways","score":0.9973000288009644,"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"}},{"id":"https://openalex.org/T10274","display_name":"Synthesis and biological activity","score":0.9907000064849854,"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/random-forest","display_name":"Random forest","score":0.6722577214241028},{"id":"https://openalex.org/keywords/matthews-correlation-coefficient","display_name":"Matthews correlation coefficient","score":0.5826009511947632},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5693310499191284},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.5678146481513977},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.556623637676239},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.5470054149627686},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5242186784744263},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5183311700820923},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5023486614227295},{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"Correlation coefficient","score":0.4824598431587219},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.4664005637168884},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.45627230405807495},{"id":"https://openalex.org/keywords/cluster-analysis","display_name":"Cluster analysis","score":0.4560447037220001},{"id":"https://openalex.org/keywords/classifier","display_name":"Classifier (UML)","score":0.45402202010154724},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.44887661933898926},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.39700156450271606},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.32984691858291626},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.13299289345741272},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10666021704673767}],"concepts":[{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.6722577214241028},{"id":"https://openalex.org/C164085508","wikidata":"https://www.wikidata.org/wiki/Q4811327","display_name":"Matthews correlation coefficient","level":3,"score":0.5826009511947632},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5693310499191284},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.5678146481513977},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.556623637676239},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.5470054149627686},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5242186784744263},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5183311700820923},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5023486614227295},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.4824598431587219},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.4664005637168884},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.45627230405807495},{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.4560447037220001},{"id":"https://openalex.org/C95623464","wikidata":"https://www.wikidata.org/wiki/Q1096149","display_name":"Classifier (UML)","level":2,"score":0.45402202010154724},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.44887661933898926},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.39700156450271606},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.32984691858291626},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.13299289345741272},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10666021704673767},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","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}],"mesh":[{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D048057","descriptor_name":"Mitogen-Activated Protein Kinase 10","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D048057","descriptor_name":"Mitogen-Activated Protein Kinase 10","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D048057","descriptor_name":"Mitogen-Activated Protein Kinase 10","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci100410h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100410h","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},{"id":"pmid:21280627","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21280627","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 modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7400000095367432,"display_name":"Life in Land","id":"https://metadata.un.org/sdg/15"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W35818896","https://openalex.org/W1483403220","https://openalex.org/W1545283748","https://openalex.org/W1595350250","https://openalex.org/W1631913055","https://openalex.org/W1970721128","https://openalex.org/W1978488490","https://openalex.org/W1979645098","https://openalex.org/W1983411012","https://openalex.org/W1983790923","https://openalex.org/W1988037271","https://openalex.org/W1988195734","https://openalex.org/W1990073099","https://openalex.org/W1999148644","https://openalex.org/W2003712181","https://openalex.org/W2030205108","https://openalex.org/W2039513109","https://openalex.org/W2040466908","https://openalex.org/W2042341834","https://openalex.org/W2045903321","https://openalex.org/W2060531713","https://openalex.org/W2080539898","https://openalex.org/W2081301924","https://openalex.org/W2084388547","https://openalex.org/W2089528428","https://openalex.org/W2089589794","https://openalex.org/W2097066538","https://openalex.org/W2098889731","https://openalex.org/W2118585731","https://openalex.org/W2121216262","https://openalex.org/W2122057254","https://openalex.org/W2133990480","https://openalex.org/W2148797284","https://openalex.org/W2166017353","https://openalex.org/W2240139143"],"related_works":["https://openalex.org/W2059558045","https://openalex.org/W2314430254","https://openalex.org/W2333220762","https://openalex.org/W2225633491","https://openalex.org/W2021051369","https://openalex.org/W2002578321","https://openalex.org/W2001552790","https://openalex.org/W2073081213","https://openalex.org/W2267583040","https://openalex.org/W3208896298"],"abstract_inverted_index":{"The":[0,182],"goal":[1],"of":[2,25,37,56,67,74,106,159,172,184,213,220],"this":[3,225],"paper":[4],"is":[5,40,47,202],"to":[6],"present":[7],"and":[8,13,64,78,117,177,217],"describe":[9],"a":[10,34,142,149,155,168,178,191,203],"novel":[11],"2D-":[12],"3D-QSAR":[14],"(quantitative":[15],"structure-activity":[16],"relationship)":[17],"binary":[18],"classification":[19],"data":[20,69,100,108,121,186,200],"set":[21,36,70,122,201],"for":[22,33,86,92,206,210],"the":[23,54,68,93,98,104,107,120,131,146,161,199,218,221],"inhibition":[24],"c-Jun":[26],"N-terminal":[27],"kinase-3":[28],"with":[29,114,136,141,167,174],"previously":[30],"unpublished":[31],"activities":[32],"diverse":[35,215],"compounds.":[38],"JNK3":[39,57,211],"an":[41,111],"important":[42],"pharmaceutical":[43],"target":[44],"because":[45,212],"it":[46],"involved":[48],"in":[49,224],"many":[50],"neurological":[51],"disorders.":[52],"Accordingly,":[53],"development":[55],"inhibitors":[58],"has":[59],"gained":[60],"increasing":[61],"interest.":[62],"2D":[63,147],"3D":[65,99,162,175],"versions":[66],"were":[71,95],"used,":[72],"consisting":[73],"313":[75],"(70":[76],"actives)":[77,81],"249":[79],"(60":[80],"compounds,":[82,85],"respectively.":[83],"All":[84],"which":[87],"activity":[88],"was":[89,188],"only":[90],"determined":[91],"racemate,":[94],"removed":[96],"from":[97],"set.":[101],"We":[102,195],"investigated":[103],"diversity":[105],"sets":[109,187],"by":[110],"agglomerative":[112],"clustering":[113],"feature":[115],"trees":[116],"show":[118,129],"that":[119,130,198],"contains":[123],"several":[124],"different":[125],"scaffolds.":[126],"Furthermore,":[127],"we":[128],"benchmarks":[132],"can":[133],"be":[134,165],"tackled":[135],"standard":[137],"supervised":[138],"learning":[139],"algorithms":[140],"convincing":[143],"performance.":[144],"For":[145],"problem,":[148],"random":[150],"decision":[151],"forest":[152],"classifier":[153],"achieves":[154],"Matthew's":[156,169],"correlation":[157,170],"coefficient":[158,171],"0.744,":[160],"problem":[163],"could":[164],"modeled":[166],"0.524":[173],"pharmacophores":[176],"support":[179],"vector":[180],"machine.":[181],"performance":[183,219],"both":[185],"evaluated":[189],"within":[190],"nested":[192],"10-fold":[193],"cross-validation.":[194],"therefore":[196],"suggest":[197],"reasonable":[204],"basis":[205],"generating":[207],"QSAR":[208],"models":[209],"its":[214],"composition":[216],"classifiers":[222],"presented":[223],"study.":[226]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
