{"id":"https://openalex.org/W2042676708","doi":"https://doi.org/10.1021/ci300246m","title":"What is Wrong with Quantitative Structure\u2013Property Relations Models Based on Three-Dimensional Descriptors?","display_name":"What is Wrong with Quantitative Structure\u2013Property Relations Models Based on Three-Dimensional Descriptors?","publication_year":2012,"publication_date":"2012-07-09","ids":{"openalex":"https://openalex.org/W2042676708","doi":"https://doi.org/10.1021/ci300246m","mag":"2042676708","pmid":"https://pubmed.ncbi.nlm.nih.gov/22775241"},"language":"en","primary_location":{"id":"doi:10.1021/ci300246m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300246m","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/A5005805883","display_name":"Manuel Hechinger","orcid":null},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"M. Hechinger","raw_affiliation_strings":["AVT-Process Systems Engineering and \u2021Chair of Technical Thermodynamics, RWTH Aachen University, 52064 Aachen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AVT-Process Systems Engineering and \u2021Chair of Technical Thermodynamics, RWTH Aachen University, 52064 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050082199","display_name":"Kai Leonhard","orcid":"https://orcid.org/0000-0001-6231-6957"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"K. Leonhard","raw_affiliation_strings":["AVT-Process Systems Engineering and \u2021Chair of Technical Thermodynamics, RWTH Aachen University, 52064 Aachen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AVT-Process Systems Engineering and \u2021Chair of Technical Thermodynamics, RWTH Aachen University, 52064 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039101359","display_name":"Wolfgang Marquardt","orcid":"https://orcid.org/0000-0002-4455-8378"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"W. Marquardt","raw_affiliation_strings":["AVT-Process Systems Engineering and \u2021Chair of Technical Thermodynamics, RWTH Aachen University, 52064 Aachen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AVT-Process Systems Engineering and \u2021Chair of Technical Thermodynamics, RWTH Aachen University, 52064 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5039101359"],"corresponding_institution_ids":["https://openalex.org/I887968799"],"apc_list":null,"apc_paid":null,"fwci":3.8818,"has_fulltext":false,"cited_by_count":54,"citation_normalized_percentile":{"value":0.93718442,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"52","issue":"8","first_page":"1984","last_page":"1993"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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":0.9866999983787537,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9648000001907349,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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":0.779900312423706},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.7431727051734924},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5827414989471436},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.538801908493042},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4225665330886841},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.35622748732566833},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3437590003013611},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3275882601737976},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.30777865648269653},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.17394456267356873}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.779900312423706},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.7431727051734924},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5827414989471436},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.538801908493042},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4225665330886841},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.35622748732566833},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3437590003013611},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3275882601737976},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.30777865648269653},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.17394456267356873},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","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}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/ci300246m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300246m","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:22775241","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22775241","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:publications.rwth-aachen.de:212103","is_oa":false,"landing_page_url":"https://publications.rwth-aachen.de/record/212103","pdf_url":null,"source":{"id":"https://openalex.org/S4306401362","display_name":"RWTH Publications (RWTH Aachen)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I887968799","host_organization_name":"RWTH Aachen University","host_organization_lineage":["https://openalex.org/I887968799"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of chemical information and modeling 52(8), 1984-1993 (2012). doi:10.1021/ci300246m","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":74,"referenced_works":["https://openalex.org/W221173887","https://openalex.org/W301395038","https://openalex.org/W1573825834","https://openalex.org/W1591980349","https://openalex.org/W1650728208","https://openalex.org/W1964944379","https://openalex.org/W1966067598","https://openalex.org/W1973599941","https://openalex.org/W1978744367","https://openalex.org/W1980200193","https://openalex.org/W1990448110","https://openalex.org/W1991619291","https://openalex.org/W1992605554","https://openalex.org/W1996053468","https://openalex.org/W1998075241","https://openalex.org/W1998228029","https://openalex.org/W2002305556","https://openalex.org/W2003711811","https://openalex.org/W2011600249","https://openalex.org/W2011703862","https://openalex.org/W2011795370","https://openalex.org/W2016893617","https://openalex.org/W2018745374","https://openalex.org/W2020602991","https://openalex.org/W2021933945","https://openalex.org/W2023271753","https://openalex.org/W2026843845","https://openalex.org/W2033542580","https://openalex.org/W2040459007","https://openalex.org/W2044940178","https://openalex.org/W2047909810","https://openalex.org/W2048418579","https://openalex.org/W2055246239","https://openalex.org/W2063060349","https://openalex.org/W2063512434","https://openalex.org/W2064798852","https://openalex.org/W2066657428","https://openalex.org/W2068154713","https://openalex.org/W2071180837","https://openalex.org/W2073503722","https://openalex.org/W2073910804","https://openalex.org/W2077973224","https://openalex.org/W2084692557","https://openalex.org/W2085822586","https://openalex.org/W2086493688","https://openalex.org/W2086505034","https://openalex.org/W2087836387","https://openalex.org/W2088065534","https://openalex.org/W2089006148","https://openalex.org/W2093991833","https://openalex.org/W2095404370","https://openalex.org/W2109978476","https://openalex.org/W2110909454","https://openalex.org/W2113072231","https://openalex.org/W2118084299","https://openalex.org/W2121853844","https://openalex.org/W2125285583","https://openalex.org/W2129261302","https://openalex.org/W2137056475","https://openalex.org/W2138311694","https://openalex.org/W2140871833","https://openalex.org/W2143981217","https://openalex.org/W2148724859","https://openalex.org/W2149775989","https://openalex.org/W2152629484","https://openalex.org/W2154279739","https://openalex.org/W2162953653","https://openalex.org/W2216412596","https://openalex.org/W2321280250","https://openalex.org/W2323375072","https://openalex.org/W2327123951","https://openalex.org/W2328375070","https://openalex.org/W2950766746","https://openalex.org/W4213151958"],"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/W2155827364"],"abstract_inverted_index":{"Quantitative":[0],"structure-property":[1,128],"relations":[2],"(QSPR)":[3],"employing":[4],"descriptors":[5,79],"derived":[6],"from":[7,53,80],"the":[8,31,67,100,105,126],"three-dimensional":[9],"(3D)":[10],"molecular":[11,38,55,78,88,108],"structure":[12,39],"are":[13,85],"frequently":[14],"applied":[15],"for":[16,44,87,125],"property":[17,153],"prediction":[18,154],"in":[19],"various":[20],"fields":[21,82],"of":[22,30,34,83,104,136],"research.":[23],"However,":[24],"there":[25],"is":[26,140],"no":[27],"common":[28],"understanding":[29,135],"necessary":[32],"degree":[33],"detail":[35],"to":[36,41,58,65,72,146],"which":[37],"has":[40],"be":[42],"known":[43],"reliable":[45],"descriptor":[46,120],"evaluation,":[47],"but":[48],"computational":[49,93,115],"methods":[50,116],"used":[51,76],"vary":[52],"simplified":[54],"mechanics":[56],"up":[57],"rigorous":[59],"ab":[60],"initio":[61],"programs.":[62],"In":[63],"order":[64],"quantify":[66],"yet":[68],"unknown":[69],"error":[70],"due":[71],"this":[73,137],"heterogeneity,":[74],"widely":[75],"3D":[77,148],"diverse":[81],"application":[84],"evaluated":[86],"structures":[89],"computed":[90],"by":[91],"different":[92],"methods.":[94],"The":[95],"results":[96],"clearly":[97],"indicate":[98],"that":[99],"widespread,":[101],"exclusive":[102],"use":[103],"most":[106],"stable":[107],"conformation":[109],"as":[110,112],"well":[111],"too":[113],"simplistic":[114],"yield":[117],"systematically":[118],"erroneous":[119],"values":[121],"with":[122],"misleading":[123],"information":[124],"inferred":[127],"relations.":[129],"Thus,":[130],"generating":[131],"an":[132,142],"awareness":[133],"and":[134],"fundamental":[138],"problem":[139],"considered":[141],"important":[143],"first":[144],"step":[145],"make":[147],"QSPR":[149],"a":[150],"generally":[151],"accepted":[152],"method.":[155]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":7},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":3}],"updated_date":"2026-07-25T15:57:00.446498","created_date":"2025-10-10T00:00:00"}