乐胖代购免代理版

{"id":"https://openalex.org/W1971122313","doi":"https://doi.org/10.1186/1758-2946-2-s1-o6","title":"A unified approach to the applicability domain problem of QSAR models","display_name":"A unified approach to the applicability domain problem of QSAR models","publication_year":2010,"publication_date":"2010-05-01","ids":{"openalex":"https://openalex.org/W1971122313","doi":"https://doi.org/10.1186/1758-2946-2-s1-o6","mag":"1971122313","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/2867137"},"language":"en","primary_location":{"is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-2-s1-o6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-2-S1-O6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310319965","https://openalex.org/P4310320256"],"host_organization_lineage_names":["Springer Nature","BioMed Central"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true},"type":"article","type_crossref":"journal-article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-2-S1-O6","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5031667486","display_name":"Dragos Horvath","orcid":"https://orcid.org/0000-0003-0173-5714"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"funder","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Dragos Horvath","raw_affiliation_strings":["Laboratoire d'InfoChimie, Universit\u00e9 de Strasbourg - CNRS, Institut de Chimie, Strasbourg, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire d'InfoChimie, Universit\u00e9 de Strasbourg - CNRS, Institut de Chimie, Strasbourg, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014604100","display_name":"Gilles Marcou","orcid":"https://orcid.org/0000-0003-1676-6708"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"funder","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Gilles Marcou","raw_affiliation_strings":["Laboratoire d'InfoChimie, Universit\u00e9 de Strasbourg - CNRS, Institut de Chimie, Strasbourg, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire d'InfoChimie, Universit\u00e9 de Strasbourg - CNRS, Institut de Chimie, Strasbourg, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I68947357"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre Varnek","orcid":"https://orcid.org/0000-0003-1886-925X"},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"funder","lineage":["https://openalex.org/I68947357"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Alexandre Varnek","raw_affiliation_strings":["Laboratoire d'InfoChimie, Universit\u00e9 de Strasbourg - CNRS, Institut de Chimie, Strasbourg, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire d'InfoChimie, Universit\u00e9 de Strasbourg - CNRS, Institut de Chimie, Strasbourg, France","institution_ids":["https://openalex.org/I68947357","https://openalex.org/I1294671590"]}]}],"institution_assertions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"fulltext_origin":"pdf","cited_by_count":6,"citation_normalized_percentile":{"value":0.682518,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":81,"max":82},"biblio":{"volume":"2","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9992,"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":0.9992,"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/T10050","display_name":"Multi-Criteria Decision Making","score":0.9189,"subfield":{"id":"https://openalex.org/subfields/1803","display_name":"Management Science and Operations Research"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},{"id":"https://openalex.org/T11423","display_name":"Pesticide Residue Analysis and Safety","score":0.9073,"subfield":{"id":"https://openalex.org/subfields/1106","display_name":"Food Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.6855388},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.53563434},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.47740713},{"id":"https://openalex.org/keywords/benchmarking","display_name":"Benchmarking","score":0.4151862}],"concepts":[{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.6855388},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.65471256},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6481108},{"id":"https://openalex.org/C79337645","wikidata":"https://www.wikidata.org/wiki/Q779824","display_name":"Outlier","level":2,"score":0.57742697},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5424517},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.53563434},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.5226476},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.49758747},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.47740713},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.46640223},{"id":"https://openalex.org/C102366305","wikidata":"https://www.wikidata.org/wiki/Q1097688","display_name":"Nonparametric statistics","level":2,"score":0.4438097},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4347955},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.42334533},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.4151862},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.38933045},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.38514608},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2625995},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.15031895},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.13653976},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.12215528},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C21547014","wikidata":"https://www.wikidata.org/wiki/Q1423657","display_name":"Operations management","level":1,"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/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","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/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.0},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"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":[],"locations_count":4,"locations":[{"is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-2-s1-o6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-2-S1-O6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310319965","https://openalex.org/P4310320256"],"host_organization_lineage_names":["Springer Nature","BioMed Central"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true},{"is_oa":false,"landing_page_url":"https://doaj.org/article/8e5890205fe44d99b4c91ecf2bc5d830","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_indexed_in_scopus":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":true,"landing_page_url":"https://europepmc.org/articles/pmc2867137","pdf_url":"https://europepmc.org/articles/pmc2867137?pdf=render","source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_indexed_in_scopus":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":["European Bioinformatics Institute"],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true},{"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2867137","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_indexed_in_scopus":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":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false}],"best_oa_location":{"is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-2-s1-o6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-2-S1-O6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310319965","https://openalex.org/P4310320256"],"host_organization_lineage_names":["Springer Nature","BioMed Central"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true},"sustainable_development_goals":[{"score":0.43,"display_name":"Sustainable cities and communities","id":"https://metadata.un.org/sdg/11"}],"grants":[],"datasets":[],"versions":[],"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3005120176","https://openalex.org/W2985099987","https://openalex.org/W2746158299","https://openalex.org/W2309296013","https://openalex.org/W2090257471","https://openalex.org/W2055287694","https://openalex.org/W1977382278","https://openalex.org/W1970841929","https://openalex.org/W1969085205","https://openalex.org/W1889266910"],"abstract_inverted_index":{"The":[0],"present":[1],"work":[2],"proposes":[3],"a":[4,46,194,214,220,246],"unified":[5,195],"conceptual":[6],"framework":[7],"to":[8,32,37,42,98,106,119,184,193,212,234,259],"describe":[9],"and":[10,69,110,124,191,257],"quantify":[11],"the":[12,16,58,70,75,79,88,104,111,125,128,155,228],"important":[13],"issue":[14],"of":[15,20,57,81,87,150,202,208,223,245,250,254],"Applicability":[17],"Domains":[18],"(AD)":[19],"Quantitative":[21],"Structure-Activity":[22],"Relationships":[23],"(QSARs).":[24],"AD":[52],"models":[26],"are":[27,54,177],"conceived":[28],"as":[29,103],"meta-models":[30],"designed":[31],"associate":[33],"an":[34,55],"untrustworthiness":[35,123,133,143,203],"score":[36],"any":[38],"molecule":[39,161,172],"M":[40,61],"subject":[41],"property":[43],"prediction":[44],"by":[45,63,74,243],"QSAR":[47],"model.":[48],"Untrustworthiness":[49],"scores":[50,204],"or":[51,164],"metrics":[253],"expression":[56],"relationship":[59,151],"between":[60,121],"(represented":[62],"its":[64],"descriptors":[65],"in":[66,96,206],"chemical":[67],"space)":[68],"space":[71],"zones":[72],"populated":[73],"training":[76,108],"molecules":[77],"at":[78,141],"basis":[80],"model":[82],"\u03bc.":[83],"Scores":[84],"integrating":[85],"some":[86],"classical":[89],"criteria":[91],"(similarity-based,":[92],"box-based)":[93],"were":[94,189,241],"considered":[95],"addition":[97],"newly":[99],"invented":[100],"terms,":[101],"such":[102],"dissimilarity":[105],"outlier-free":[107],"sets":[109],"correlation":[112,116],"breakdown":[113],"count.\r\n\r\nA":[114],"loose":[115],"is":[117,152,226],"expected":[118],"exist":[120],"this":[122,186],"error":[126],"affecting":[127],"predicted":[129],"property.":[130],"While":[131],"high":[132],"does":[134],"not":[135,166],"preclude":[136],"correct":[137],"predictions,":[138,209],"inaccurate":[139],"predictions":[140],"low":[142],"must":[144],"be":[145,235],"imperatively":[146],"avoided.":[147],"This":[148],"kind":[149],"characteristic":[153],"for":[154],"Neighborhood":[156],"Behavior":[157],"(NB)":[158],"problem:":[159],"dissimilar":[160],"pairs":[162,173],"may":[163,165],"display":[167],"similar":[168,171],"properties,":[169],"but":[170],"with":[174],"different":[175],"properties":[176],"explicitly":[178],"forbidden.":[179],"Therefore,":[180],"statistical":[181],"tools":[182],"developed":[183],"tackle":[185],"latter":[187],"aspect":[188],"applied,":[190],"lead":[192],"metric":[197],"benchmarking":[198],"scheme.\r\n\r\nA":[199],"first":[200],"use":[201],"resides":[205],"prioritization":[207],"without":[210],"need":[211],"specify":[213],"hard":[215],"border.":[217],"Moreover,":[218],"if":[219],"significant":[221],"set":[222],"external":[224],"compounds":[225],"available,":[227],"formalism":[229],"allows":[230],"optimal":[231],"borderlines":[233],"fitted.":[236],"Eventually,":[237],"consensus":[238],"definitions":[240],"built":[242],"means":[244],"nonparametric":[247],"mixing":[248],"scheme":[249],"two":[251],"comparable":[255],"quality,":[256],"shown":[258],"outperform":[260],"their":[261],"respective":[262],"parents.":[263]},"abstract_inverted_index_v3":null,"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W1971122313","counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1}],"updated_date":"2025-03-22T16:07:09.705307","created_date":"2016-06-24"}