{"id":"https://openalex.org/W2737118609","doi":"https://doi.org/10.1021/acs.jcim.7b00315","title":"Developing Collaborative QSAR Models Without Sharing Structures","display_name":"Developing Collaborative QSAR Models Without Sharing Structures","publication_year":2017,"publication_date":"2017-07-19","ids":{"openalex":"https://openalex.org/W2737118609","doi":"https://doi.org/10.1021/acs.jcim.7b00315","mag":"2737118609","pmid":"https://pubmed.ncbi.nlm.nih.gov/28723087"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00315","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00315","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":[],"countries":[],"is_corresponding":true,"raw_author_name":"Peter Gedeck","raw_affiliation_strings":["Peter Gedeck LLC, 2309 Grove Avenue, Falls Church, Virginia 22046, United States"],"raw_orcid":"https://orcid.org/0000-0002-4111-3162","affiliations":[{"raw_affiliation_string":"Peter Gedeck LLC, 2309 Grove Avenue, Falls Church, Virginia 22046, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059947479","display_name":"Suzanne Skolnik","orcid":null},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Suzanne Skolnik","raw_affiliation_strings":["Novartis Institute for Biomedical Research, 250 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institute for Biomedical Research, 250 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5023806193","display_name":"Stephane Rodde","orcid":"https://orcid.org/0000-0001-6559-2420"},"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":"Stephane Rodde","raw_affiliation_strings":["Novartis Institute for Biomedical Research, Postfach, CH-4002 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institute for Biomedical Research, Postfach, CH-4002 Basel, Switzerland","institution_ids":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5033071006"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.948,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.77711008,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"57","issue":"8","first_page":"1847","last_page":"1858"},"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":0.9973999857902527,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9951000213623047,"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/computer-science","display_name":"Computer science","score":0.7321327328681946},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7311009764671326},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.7023889422416687},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5791433453559875},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.5348941683769226},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5311777591705322},{"id":"https://openalex.org/keywords/confidentiality","display_name":"Confidentiality","score":0.48412737250328064},{"id":"https://openalex.org/keywords/quality","display_name":"Quality (philosophy)","score":0.4732021987438202},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.4728527367115021},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.4712546169757843},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.4477732181549072},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3772285580635071},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.34953317046165466},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2778300642967224},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.10364881157875061}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7321327328681946},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7311009764671326},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.7023889422416687},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5791433453559875},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.5348941683769226},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5311777591705322},{"id":"https://openalex.org/C71745522","wikidata":"https://www.wikidata.org/wiki/Q2476929","display_name":"Confidentiality","level":2,"score":0.48412737250328064},{"id":"https://openalex.org/C2779530757","wikidata":"https://www.wikidata.org/wiki/Q1207505","display_name":"Quality (philosophy)","level":2,"score":0.4732021987438202},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.4728527367115021},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.4712546169757843},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.4477732181549072},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3772285580635071},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.34953317046165466},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2778300642967224},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.10364881157875061},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","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/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}],"mesh":[{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","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},{"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/acs.jcim.7b00315","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00315","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:28723087","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28723087","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":[{"id":"https://metadata.un.org/sdg/17","score":0.4699999988079071,"display_name":"Partnerships for the goals"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W270086848","https://openalex.org/W342897826","https://openalex.org/W1570912112","https://openalex.org/W1978177616","https://openalex.org/W1988037271","https://openalex.org/W1993795323","https://openalex.org/W2002864487","https://openalex.org/W2017977879","https://openalex.org/W2020447027","https://openalex.org/W2039749139","https://openalex.org/W2044834685","https://openalex.org/W2048080607","https://openalex.org/W2048312836","https://openalex.org/W2055749903","https://openalex.org/W2064440950","https://openalex.org/W2068171522","https://openalex.org/W2085890279","https://openalex.org/W2088459634","https://openalex.org/W2092076777","https://openalex.org/W2101234009","https://openalex.org/W2117957490","https://openalex.org/W2133679578","https://openalex.org/W2134289054","https://openalex.org/W2145123795","https://openalex.org/W2162059525","https://openalex.org/W2234569175","https://openalex.org/W2278332638","https://openalex.org/W2401677822","https://openalex.org/W2549115005","https://openalex.org/W2594056857","https://openalex.org/W2911546748","https://openalex.org/W4230096730"],"related_works":["https://openalex.org/W2746158299","https://openalex.org/W1969085205","https://openalex.org/W1977382278","https://openalex.org/W1970841929","https://openalex.org/W2985099987","https://openalex.org/W2309296013","https://openalex.org/W3005120176","https://openalex.org/W2055287694","https://openalex.org/W2033669961","https://openalex.org/W2083497194"],"abstract_inverted_index":{"It":[0],"is":[1],"widely":[2],"understood":[3],"that":[4,99,142],"QSAR":[5],"models":[6,98,137,141],"greatly":[7],"improve":[8],"if":[9],"more":[10,74],"data":[11,28,59,64,71,111,124,147],"are":[12,112,138],"used.":[13],"However,":[14],"irrespective":[15],"of":[16,33,49,95,131],"model":[17,35],"quality,":[18],"once":[19],"chemical":[20],"structures":[21],"diverge":[22],"too":[23],"far":[24],"from":[25,60,106],"the":[26,30,40,47,50,92,129],"initial":[27],"set,":[29],"predictive":[31],"performance":[32],"a":[34,89],"degrades":[36],"quickly.":[37],"To":[38],"increase":[39,46],"applicability":[41],"domain":[42],"we":[43,86],"need":[44],"to":[45,76,79,122,140],"diversity":[48],"training":[51],"set.":[52],"This":[53,119],"can":[54,65],"be":[55,66,73],"achieved":[56],"by":[57],"combining":[58],"diverse":[61],"sources.":[62],"Public":[63],"easily":[67],"included;":[68],"however,":[69],"proprietary":[70],"may":[72],"difficult":[75],"add":[77],"due":[78],"intellectual":[80],"property":[81],"concerns.":[82],"In":[83],"this":[84,101],"contribution,":[85],"will":[87],"present":[88],"method":[90,104],"for":[91],"collaborative":[93],"development":[94],"linear":[96],"regression":[97],"addresses":[100],"problem.":[102],"The":[103,135],"differs":[105],"other":[107],"past":[108],"approaches,":[109],"because":[110],"only":[113],"shared":[114],"in":[115],"an":[116],"aggregated":[117],"form.":[118],"prohibits":[120],"access":[121],"individual":[123],"points":[125],"and":[126],"therefore":[127],"avoids":[128],"disclosure":[130],"confidential":[132],"structural":[133],"information.":[134],"final":[136],"equivalent":[139],"were":[143],"built":[144],"with":[145],"combined":[146],"sets.":[148]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2023,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
