{"id":"https://openalex.org/W2087466582","doi":"https://doi.org/10.1021/ci700157b","title":"y-Randomization and Its Variants in QSPR/QSAR","display_name":"y-Randomization and Its Variants in QSPR/QSAR","publication_year":2007,"publication_date":"2007-09-20","ids":{"openalex":"https://openalex.org/W2087466582","doi":"https://doi.org/10.1021/ci700157b","mag":"2087466582","pmid":"https://pubmed.ncbi.nlm.nih.gov/17880194"},"language":"en","primary_location":{"id":"doi:10.1021/ci700157b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700157b","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/A5027430861","display_name":"Christoph R\u00fccker","orcid":"https://orcid.org/0000-0002-9287-3153"},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]},{"id":"https://openalex.org/I1850255","display_name":"University of Basel","ror":"https://ror.org/02s6k3f65","country_code":"CH","type":"education","lineage":["https://openalex.org/I1850255"]}],"countries":["CH","DE"],"is_corresponding":false,"raw_author_name":"Christoph R\u00fccker","raw_affiliation_strings":["Biozentrum, University of Basel, 4056 Basel, Switzerland, Institute of Medical Biometry and Medical Informatics, University of Freiburg, 79104 Freiburg, Germany, and Department of Medicinal Chemistry, Kiadis B.V., 9747 Groningen, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biozentrum, University of Basel, 4056 Basel, Switzerland, Institute of Medical Biometry and Medical Informatics, University of Freiburg, 79104 Freiburg, Germany, and Department of Medicinal Chemistry, Kiadis B.V., 9747 Groningen, The Netherlands","institution_ids":["https://openalex.org/I1850255","https://openalex.org/I161046081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019261801","display_name":"Gerta R\u00fccker","orcid":"https://orcid.org/0000-0002-2192-2560"},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]},{"id":"https://openalex.org/I1850255","display_name":"University of Basel","ror":"https://ror.org/02s6k3f65","country_code":"CH","type":"education","lineage":["https://openalex.org/I1850255"]}],"countries":["CH","DE"],"is_corresponding":false,"raw_author_name":"Gerta R\u00fccker","raw_affiliation_strings":["Biozentrum, University of Basel, 4056 Basel, Switzerland, Institute of Medical Biometry and Medical Informatics, University of Freiburg, 79104 Freiburg, Germany, and Department of Medicinal Chemistry, Kiadis B.V., 9747 Groningen, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biozentrum, University of Basel, 4056 Basel, Switzerland, Institute of Medical Biometry and Medical Informatics, University of Freiburg, 79104 Freiburg, Germany, and Department of Medicinal Chemistry, Kiadis B.V., 9747 Groningen, The Netherlands","institution_ids":["https://openalex.org/I1850255","https://openalex.org/I161046081"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085032260","display_name":"Markus Meringer","orcid":"https://orcid.org/0000-0001-8526-2429"},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]},{"id":"https://openalex.org/I1850255","display_name":"University of Basel","ror":"https://ror.org/02s6k3f65","country_code":"CH","type":"education","lineage":["https://openalex.org/I1850255"]}],"countries":["CH","DE"],"is_corresponding":false,"raw_author_name":"Markus Meringer","raw_affiliation_strings":["Biozentrum, University of Basel, 4056 Basel, Switzerland, Institute of Medical Biometry and Medical Informatics, University of Freiburg, 79104 Freiburg, Germany, and Department of Medicinal Chemistry, Kiadis B.V., 9747 Groningen, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biozentrum, University of Basel, 4056 Basel, Switzerland, Institute of Medical Biometry and Medical Informatics, University of Freiburg, 79104 Freiburg, Germany, and Department of Medicinal Chemistry, Kiadis B.V., 9747 Groningen, The Netherlands","institution_ids":["https://openalex.org/I1850255","https://openalex.org/I161046081"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":14.0939,"has_fulltext":false,"cited_by_count":945,"citation_normalized_percentile":{"value":0.99307159,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"47","issue":"6","first_page":"2345","last_page":"2357"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9830999970436096,"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/T11871","display_name":"Advanced Statistical Methods and Models","score":0.9510999917984009,"subfield":{"id":"https://openalex.org/subfields/2613","display_name":"Statistics and Probability"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"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":0.8684968948364258},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.5255259871482849},{"id":"https://openalex.org/keywords/multilinear-map","display_name":"Multilinear map","score":0.51976078748703},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4894944429397583},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4463667571544647},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.4293450117111206},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4176065921783447},{"id":"https://openalex.org/keywords/model-selection","display_name":"Model selection","score":0.41109126806259155},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3188294768333435}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8684968948364258},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.5255259871482849},{"id":"https://openalex.org/C84392682","wikidata":"https://www.wikidata.org/wiki/Q1952404","display_name":"Multilinear map","level":2,"score":0.51976078748703},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4894944429397583},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4463667571544647},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4293450117111206},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4176065921783447},{"id":"https://openalex.org/C93959086","wikidata":"https://www.wikidata.org/wiki/Q6888345","display_name":"Model selection","level":2,"score":0.41109126806259155},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3188294768333435},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003625","descriptor_name":"Data Collection","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003625","descriptor_name":"Data Collection","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003625","descriptor_name":"Data Collection","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","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":3,"locations":[{"id":"doi:10.1021/ci700157b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700157b","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:17880194","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17880194","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},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.369.8363","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.369.8363","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://molgen.de/documents/publications/y-Randomization.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W1525991159","https://openalex.org/W1545231783","https://openalex.org/W1562705876","https://openalex.org/W1590280487","https://openalex.org/W1972251822","https://openalex.org/W1981803782","https://openalex.org/W2012431882","https://openalex.org/W2015928143","https://openalex.org/W2023713567","https://openalex.org/W2031264899","https://openalex.org/W2032865649","https://openalex.org/W2035140261","https://openalex.org/W2039340637","https://openalex.org/W2053410644","https://openalex.org/W2058214558","https://openalex.org/W2060336576","https://openalex.org/W2061373547","https://openalex.org/W2063680135","https://openalex.org/W2066607517","https://openalex.org/W2068017165","https://openalex.org/W2074681440","https://openalex.org/W2076161502","https://openalex.org/W2078194303","https://openalex.org/W2078962059","https://openalex.org/W2081336454","https://openalex.org/W2085297375","https://openalex.org/W2087661061","https://openalex.org/W2092884079","https://openalex.org/W2104465908","https://openalex.org/W2107114161","https://openalex.org/W2115709314","https://openalex.org/W2127341511","https://openalex.org/W2135731109","https://openalex.org/W2136995501","https://openalex.org/W2152121191","https://openalex.org/W2169532296","https://openalex.org/W2213612645","https://openalex.org/W2221515932","https://openalex.org/W2498752956","https://openalex.org/W2950030213","https://openalex.org/W3174107850","https://openalex.org/W3175417087","https://openalex.org/W4247934745","https://openalex.org/W4300819821"],"related_works":["https://openalex.org/W2148009427","https://openalex.org/W1518515965","https://openalex.org/W1978931025","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W2889092195","https://openalex.org/W1990200116"],"abstract_inverted_index":{"y-Randomization":[0],"is":[1,21,124,141,152,189,193,251],"a":[2,129,138,186,197,201],"tool":[3],"used":[4],"in":[5,17,68,90,98,113,160,210],"validation":[6],"of":[7,13,25,72,82,84,88,96,157,173,179,184,200,207,244,256,262],"QSPR/QSAR":[8],"models,":[9],"whereby":[10],"the":[11,14,35,40,69,91,99,107,134,155,161,180,205,211,254,258],"performance":[12],"original":[15,36,41,53,62,135,168],"model":[16,42],"data":[18],"description":[19],"(r2)":[20],"compared":[22,46],"to":[23,101,154,165,171,196,204,235],"that":[24,145],"models":[26],"built":[27],"for":[28,213],"permuted":[29,55],"(randomly":[30],"shuffled)":[31],"response,":[32,54,56],"based":[33,132],"on":[34,133,273],"descriptor":[37,77,109],"pool":[38,100,212],"and":[39,48,61,94,242],"building":[43],"procedure.":[44],"We":[45,163],"y-randomization":[47,127,192],"several":[49,236],"variants":[50,144],"thereof,":[51],"using":[52,106],"or":[57,64,128],"random":[58,65,118,147,222,263,274],"number":[59,66,83,87,95,148,223,275],"pseudoresponse":[60],"descriptors":[63,89,97,159,209],"pseudodescriptors,":[67],"typical":[70],"setting":[71],"multilinear":[73],"regression":[74],"(MLR)":[75],"with":[76],"selection.":[78],"For":[79],"each":[80],"combination":[81],"observations":[85],"(compounds),":[86],"final":[92],"model,":[93,202],"select":[102],"from,":[103],"computer":[104],"experiments":[105,224],"same":[108],"selection":[110],"method":[111],"result":[112],"two":[114],"different":[115],"mean":[116,259],"highest":[117,260],"r2":[119,170,261],"values.":[120],"A":[121],"lower":[122],"one":[123,140],"produced":[125],"by":[126,265,269],"variant":[130],"likewise":[131],"descriptors,":[136],"while":[137],"higher":[139],"obtained":[142],"from":[143],"use":[146],"pseudodescriptors.":[149],"The":[150,177,231],"difference":[151],"due":[153,203],"intercorrelation":[156],"real":[158],"pool.":[162],"propose":[164],"compare":[166],"an":[167],"model's":[169],"both":[172],"these":[174],"whenever":[175],"possible.":[176,230],"meaning":[178],"three":[181],"possible":[182],"outcomes":[183],"such":[185,220],"double":[187],"test":[188,232],"discussed.":[190],"Often":[191],"not":[194,216],"available":[195],"potential":[198],"user":[199],"values":[206],"all":[208,214],"compounds":[215],"being":[217],"published.":[218],"In":[219],"cases":[221,243],"as":[225],"proposed":[226],"here":[227],"are":[228],"still":[229],"was":[233],"applied":[234],"recently":[237],"published":[238],"MLR":[239],"QSAR":[240],"equations,":[241],"failure":[245],"were":[246],"identified.":[247],"Some":[248],"progress":[249],"also":[250],"reported":[252],"toward":[253],"aim":[255],"obtaining":[257],"pseudomodels":[264],"calculation":[266],"rather":[267],"than":[268],"tedious":[270],"multiple":[271],"simulations":[272],"variables.":[276]},"counts_by_year":[{"year":2026,"cited_by_count":59},{"year":2025,"cited_by_count":71},{"year":2024,"cited_by_count":103},{"year":2023,"cited_by_count":75},{"year":2022,"cited_by_count":78},{"year":2021,"cited_by_count":60},{"year":2020,"cited_by_count":91},{"year":2019,"cited_by_count":76},{"year":2018,"cited_by_count":60},{"year":2017,"cited_by_count":48},{"year":2016,"cited_by_count":55},{"year":2015,"cited_by_count":42},{"year":2014,"cited_by_count":24},{"year":2013,"cited_by_count":25},{"year":2012,"cited_by_count":24}],"updated_date":"2026-07-18T07:39:51.176621","created_date":"2025-10-10T00:00:00"}