{"id":"https://openalex.org/W2064440950","doi":"https://doi.org/10.1021/ci050413p","title":"QSAR \u2212 How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets","display_name":"QSAR \u2212 How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets","publication_year":2006,"publication_date":"2006-08-03","ids":{"openalex":"https://openalex.org/W2064440950","doi":"https://doi.org/10.1021/ci050413p","mag":"2064440950","pmid":"https://pubmed.ncbi.nlm.nih.gov/16995723"},"language":"en","primary_location":{"id":"doi:10.1021/ci050413p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050413p","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/A5033071006","display_name":"Peter Gedeck","orcid":"https://orcid.org/0000-0002-4111-3162"},"institutions":[{"id":"https://openalex.org/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]},{"id":"https://openalex.org/I4400600974","display_name":"Novartis Institutes for BioMedical Research","ror":"https://ror.org/053gv2m95","country_code":null,"type":"funder","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Peter Gedeck","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, Novartis Horsham Research Centre, Wimblehurst Road, Horsham, West Sussex, RH12 5AB, U.K., and Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, Novartis Horsham Research Centre, Wimblehurst Road, Horsham, West Sussex, RH12 5AB, U.K., and Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland","institution_ids":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054928409","display_name":"Bernhard Rohde","orcid":null},"institutions":[{"id":"https://openalex.org/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]},{"id":"https://openalex.org/I4400600974","display_name":"Novartis Institutes for BioMedical Research","ror":"https://ror.org/053gv2m95","country_code":null,"type":"funder","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Bernhard Rohde","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, Novartis Horsham Research Centre, Wimblehurst Road, Horsham, West Sussex, RH12 5AB, U.K., and Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, Novartis Horsham Research Centre, Wimblehurst Road, Horsham, West Sussex, RH12 5AB, U.K., and Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland","institution_ids":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013126665","display_name":"Christian Bartels","orcid":"https://orcid.org/0000-0002-6312-7450"},"institutions":[{"id":"https://openalex.org/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]},{"id":"https://openalex.org/I4400600974","display_name":"Novartis Institutes for BioMedical Research","ror":"https://ror.org/053gv2m95","country_code":null,"type":"funder","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Christian Bartels","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, Novartis Horsham Research Centre, Wimblehurst Road, Horsham, West Sussex, RH12 5AB, U.K., and Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, Novartis Horsham Research Centre, Wimblehurst Road, Horsham, West Sussex, RH12 5AB, U.K., and Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland","institution_ids":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5033071006"],"corresponding_institution_ids":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"],"apc_list":null,"apc_paid":null,"fwci":5.3971,"has_fulltext":false,"cited_by_count":234,"citation_normalized_percentile":{"value":0.96108142,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"46","issue":"5","first_page":"1924","last_page":"1936"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9854000210762024,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9789999723434448,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7992130517959595},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.6416072249412537},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5568062663078308},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.5487433671951294},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5178259015083313},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.49823927879333496},{"id":"https://openalex.org/keywords/partial-least-squares-regression","display_name":"Partial least squares regression","score":0.4522963762283325},{"id":"https://openalex.org/keywords/range","display_name":"Range (aeronautics)","score":0.4473772943019867},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.4251362085342407},{"id":"https://openalex.org/keywords/quality","display_name":"Quality (philosophy)","score":0.4172550439834595},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.41457802057266235},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.38514721393585205},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.35928621888160706},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2563350200653076}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7992130517959595},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.6416072249412537},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5568062663078308},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.5487433671951294},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5178259015083313},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.49823927879333496},{"id":"https://openalex.org/C22354355","wikidata":"https://www.wikidata.org/wiki/Q422009","display_name":"Partial least squares regression","level":2,"score":0.4522963762283325},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.4473772943019867},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.4251362085342407},{"id":"https://openalex.org/C2779530757","wikidata":"https://www.wikidata.org/wiki/Q1207505","display_name":"Quality (philosophy)","level":2,"score":0.4172550439834595},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.41457802057266235},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.38514721393585205},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.35928621888160706},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2563350200653076},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"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":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci050413p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050413p","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:16995723","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16995723","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1970202530","https://openalex.org/W1997355076","https://openalex.org/W2015928143","https://openalex.org/W2017977879","https://openalex.org/W2029245986","https://openalex.org/W2032245355","https://openalex.org/W2044834685","https://openalex.org/W2046653925","https://openalex.org/W2056593372","https://openalex.org/W2060531713","https://openalex.org/W2061650979","https://openalex.org/W2066273100","https://openalex.org/W2068176326","https://openalex.org/W2072088140","https://openalex.org/W2080075000","https://openalex.org/W2082984896","https://openalex.org/W2085890279","https://openalex.org/W2085955820","https://openalex.org/W2099757822","https://openalex.org/W2112912103","https://openalex.org/W2133679578","https://openalex.org/W2159822007","https://openalex.org/W2200017991","https://openalex.org/W2999197824"],"related_works":["https://openalex.org/W2033669961","https://openalex.org/W1518515965","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W1978931025","https://openalex.org/W3149724803","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W3207991896"],"abstract_inverted_index":{"The":[0,55,81,101],"quality":[1,31,87,102,128],"of":[2,13,32,39,59,70,77,88,103,111,118,126,129,135,140,149,154],"QSAR":[3,33,79],"(Quantitative":[4],"Structure-Activity":[5],"Relationships)":[6],"predictions":[7,34,90,105,131,146],"depends":[8,91],"on":[9,93,132,193],"a":[10,37,67,75],"large":[11,68],"number":[12,69],"factors":[14],"including":[15],"the":[16,19,23,30,40,51,60,86,89,94,98,104,109,112,116,127,130,133,136,141,150,155,176],"descriptor":[17,44,99,174],"set,":[18],"statistical":[20,52],"method,":[21],"and":[22,43,73,97,115],"data":[24,41,71,95,113,137,151,161],"sets":[25,72],"used.":[26,100],"Here":[27],"we":[28,63],"study":[29,56],"mainly":[35],"as":[36,50],"function":[38],"set":[42,96,114],"type":[45],"using":[46],"partial":[47],"least":[48],"squares":[49],"modeling":[53],"method.":[54],"makes":[57],"use":[58],"fact":[61],"that":[62,85],"have":[64],"access":[65],"to":[66,74,167],"variety":[76],"different":[78],"descriptors.":[80],"main":[82],"conclusions":[83],"are":[84,202],"both":[92],"correlates":[106],"positively":[107],"with":[108],"size":[110],"range":[117],"biological":[119],"activities.":[120],"There":[121],"is":[122,157,164],"no":[123],"clear":[124],"dependence":[125],"complexity":[134],"set.":[138],"All":[139],"descriptors":[142,156,185,191],"tested":[143],"produced":[144],"useful":[145],"for":[147,159,199],"some":[148],"sets.":[152],"None":[153],"best":[158,177],"all":[160],"sets;":[162],"it":[163],"therefore":[165],"necessary":[166],"test":[168],"in":[169],"each":[170],"individual":[171],"case,":[172],"which":[173],"produces":[175],"model.":[178],"In":[179],"our":[180],"tests,":[181],"2D":[182],"fragment":[183],"based":[184,192],"usually":[186],"performed":[187],"better":[188],"than":[189],"simpler":[190],"augmented":[194],"atom":[195],"types.":[196],"Possible":[197],"reasons":[198],"these":[200],"observations":[201],"discussed.":[203]},"counts_by_year":[{"year":2026,"cited_by_count":14},{"year":2025,"cited_by_count":36},{"year":2024,"cited_by_count":30},{"year":2023,"cited_by_count":21},{"year":2022,"cited_by_count":16},{"year":2021,"cited_by_count":16},{"year":2020,"cited_by_count":19},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":10},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":5}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}