{"id":"https://openalex.org/W2017448415","doi":"https://doi.org/10.1021/ci0503762","title":"Model Selection Based on Structural Similarity\u2212Method Description and Application to Water Solubility Prediction","display_name":"Model Selection Based on Structural Similarity\u2212Method Description and Application to Water Solubility Prediction","publication_year":2006,"publication_date":"2006-02-04","ids":{"openalex":"https://openalex.org/W2017448415","doi":"https://doi.org/10.1021/ci0503762","mag":"2017448415","pmid":"https://pubmed.ncbi.nlm.nih.gov/16562993"},"language":"en","primary_location":{"id":"doi:10.1021/ci0503762","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0503762","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/A5048249824","display_name":"Ralph K\u00fchne","orcid":"https://orcid.org/0000-0002-0916-4904"},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ralph K\u00fchne","raw_affiliation_strings":["Department of Ecological Chemistry, UFZ Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Ecological Chemistry, UFZ Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034391215","display_name":"Ralf\u2010Uwe Ebert","orcid":null},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ralf-Uwe Ebert","raw_affiliation_strings":["Department of Ecological Chemistry, UFZ Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Ecological Chemistry, UFZ Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046137201","display_name":"Gerrit Sch\u00fc\u00fcrmann","orcid":"https://orcid.org/0000-0002-3789-1703"},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Gerrit Sch\u00fc\u00fcrmann","raw_affiliation_strings":["Department of Ecological Chemistry, UFZ Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Ecological Chemistry, UFZ Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5046137201"],"corresponding_institution_ids":["https://openalex.org/I137479271"],"apc_list":null,"apc_paid":null,"fwci":6.7463,"has_fulltext":false,"cited_by_count":43,"citation_normalized_percentile":{"value":0.97234616,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"46","issue":"2","first_page":"636","last_page":"641"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.996399998664856,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10419","display_name":"Pharmaceutical and Antibiotic Environmental Impacts","score":0.9936000108718872,"subfield":{"id":"https://openalex.org/subfields/2310","display_name":"Pollution"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.7101976871490479},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6194332838058472},{"id":"https://openalex.org/keywords/extension","display_name":"Extension (predicate logic)","score":0.6150194406509399},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5715529322624207},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.4930214583873749},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.48306185007095337},{"id":"https://openalex.org/keywords/k-nearest-neighbors-algorithm","display_name":"k-nearest neighbors algorithm","score":0.46596577763557434},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.4579431414604187},{"id":"https://openalex.org/keywords/consistency","display_name":"Consistency (knowledge bases)","score":0.4422149360179901},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.440665066242218},{"id":"https://openalex.org/keywords/solubility","display_name":"Solubility","score":0.4347779154777527},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.43154722452163696},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.4298233985900879},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.35631805658340454},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2655864655971527},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.24076500535011292},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.19455066323280334},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.16873681545257568}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.7101976871490479},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6194332838058472},{"id":"https://openalex.org/C2778029271","wikidata":"https://www.wikidata.org/wiki/Q5421931","display_name":"Extension (predicate logic)","level":2,"score":0.6150194406509399},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5715529322624207},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.4930214583873749},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.48306185007095337},{"id":"https://openalex.org/C113238511","wikidata":"https://www.wikidata.org/wiki/Q1071612","display_name":"k-nearest neighbors algorithm","level":2,"score":0.46596577763557434},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.4579431414604187},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.4422149360179901},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.440665066242218},{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.4347779154777527},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.43154722452163696},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.4298233985900879},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.35631805658340454},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2655864655971527},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.24076500535011292},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.19455066323280334},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.16873681545257568},{"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},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","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/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0503762","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0503762","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:16562993","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16562993","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":0.8399999737739563,"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W142069827","https://openalex.org/W623454765","https://openalex.org/W1553140257","https://openalex.org/W1971842575","https://openalex.org/W1987323764","https://openalex.org/W1988286516","https://openalex.org/W1996783775","https://openalex.org/W2014837596","https://openalex.org/W2015073280","https://openalex.org/W2059329439","https://openalex.org/W2076498053","https://openalex.org/W2077486207","https://openalex.org/W2083906446","https://openalex.org/W2107983513","https://openalex.org/W2318099008","https://openalex.org/W2479845304","https://openalex.org/W2952696261"],"related_works":["https://openalex.org/W2746158299","https://openalex.org/W1969085205","https://openalex.org/W1977382278","https://openalex.org/W2090257471","https://openalex.org/W1970841929","https://openalex.org/W3005120176","https://openalex.org/W2309296013","https://openalex.org/W2985099987","https://openalex.org/W2055287694","https://openalex.org/W1889266910"],"abstract_inverted_index":{"A":[0],"method":[1],"is":[2,57],"introduced":[3],"that":[4,105],"allows":[5],"one":[6],"to":[7,95],"select,":[8],"for":[9,28,63],"a":[10,45,71,84],"given":[11],"property":[12],"and":[13,70,102],"compound,":[14],"among":[15],"several":[16],"prediction":[17,25,100],"methods":[18,62,101],"the":[19,51,64,87,97,112],"presumably":[20],"best-performing":[21],"scheme":[22],"based":[23],"on":[24],"errors":[26],"evaluated":[27],"structurally":[29],"similar":[30],"compounds.":[31],"The":[32,55,81],"latter":[33],"are":[34],"selected":[35],"through":[36],"analysis":[37],"of":[38,67,74,99,111],"atom-centered":[39],"fragments":[40],"(ACFs)":[41],"in":[42,50],"accord":[43],"with":[44,59,77,86],"k":[46],"nearest":[47],"neighbor":[48],"procedure":[49],"two-dimensional":[52],"structural":[53],"space.":[54],"approach":[56,94],"illustrated":[58],"seven":[60],"estimation":[61],"water":[65],"solubility":[66],"organic":[68],"compounds":[69,76],"reference":[72],"set":[73],"1876":[75],"validated":[78],"experimental":[79],"values.":[80],"discussion":[82],"includes":[83],"comparison":[85],"similarity-based":[88],"error":[89],"correction":[90],"as":[91],"an":[92,103,107],"alternative":[93],"improve":[96],"performance":[98],"extension":[104],"enables":[106],"ad":[108],"hoc":[109],"specification":[110],"application":[113],"domain.":[114]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}