{"id":"https://openalex.org/W2151338484","doi":"https://doi.org/10.1186/1758-2946-5-33","title":"Inferring multi-target QSAR models with taxonomy-based multi-task learning","display_name":"Inferring multi-target QSAR models with taxonomy-based multi-task learning","publication_year":2013,"publication_date":"2013-07-11","ids":{"openalex":"https://openalex.org/W2151338484","doi":"https://doi.org/10.1186/1758-2946-5-33","mag":"2151338484","pmid":"https://pubmed.ncbi.nlm.nih.gov/23842210"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-5-33","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-33","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-33","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_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-33","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5071201024","display_name":"Lars Rosenbaum","orcid":null},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Lars Rosenbaum","raw_affiliation_strings":["Center for Bioinformatics (ZBIT), University of T\u00fcbingen, Sand 1, T\u00fcbingen 72076, Germany. lars.rosenbaum@uni-tuebingen.de","Center for Bioinformatics (ZBIT), University of T\u00fcbingen, Sand 1, T\u00fcbingen, 72076, Germany"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics (ZBIT), University of T\u00fcbingen, Sand 1, T\u00fcbingen 72076, Germany. lars.rosenbaum@uni-tuebingen.de","institution_ids":[]},{"raw_affiliation_string":"Center for Bioinformatics (ZBIT), University of T\u00fcbingen, Sand 1, T\u00fcbingen, 72076, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088021958","display_name":"Alexander D\u00f6rr","orcid":null},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Alexander D\u00f6rr","raw_affiliation_strings":["Center for Bioinformatics (ZBIT), University of T\u00fcbingen, Sand 1, T\u00fcbingen, 72076, Germany"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics (ZBIT), University of T\u00fcbingen, Sand 1, T\u00fcbingen, 72076, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087680450","display_name":"Matthias R. Bauer","orcid":"https://orcid.org/0000-0003-4015-6483"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Matthias R Bauer","raw_affiliation_strings":["Institute of Pharmaceutical Sciences, University of T\u00fcbingen, Auf der Morgenstelle 8, T\u00fcbingen, 72076, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical Sciences, University of T\u00fcbingen, Auf der Morgenstelle 8, T\u00fcbingen, 72076, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086525697","display_name":"Frank M. Boeckler","orcid":"https://orcid.org/0000-0001-8738-6716"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Frank M Boeckler","raw_affiliation_strings":["Institute of Pharmaceutical Sciences, University of T\u00fcbingen, Auf der Morgenstelle 8, T\u00fcbingen, 72076, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical Sciences, University of T\u00fcbingen, Auf der Morgenstelle 8, T\u00fcbingen, 72076, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004958444","display_name":"Andreas Zell","orcid":"https://orcid.org/0000-0003-3299-2211"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Zell","raw_affiliation_strings":["Center for Bioinformatics (ZBIT), University of T\u00fcbingen, Sand 1, T\u00fcbingen, 72076, Germany"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics (ZBIT), University of T\u00fcbingen, Sand 1, T\u00fcbingen, 72076, Germany","institution_ids":["https://openalex.org/I8087733"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5071201024"],"corresponding_institution_ids":["https://openalex.org/I8087733"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1638,"currency":"EUR","value_usd":1766},"fwci":2.9589,"has_fulltext":true,"cited_by_count":59,"citation_normalized_percentile":{"value":0.9137271,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"5","issue":"1","first_page":"33","last_page":"33"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9934999942779541,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9882000088691711,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8294882774353027},{"id":"https://openalex.org/keywords/chembl","display_name":"chEMBL","score":0.7847871780395508},{"id":"https://openalex.org/keywords/kinome","display_name":"Kinome","score":0.7840191721916199},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7500358819961548},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6584451794624329},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6341062188148499},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.5508296489715576},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.49584636092185974},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.48224076628685},{"id":"https://openalex.org/keywords/multi-task-learning","display_name":"Multi-task learning","score":0.4807964861392975},{"id":"https://openalex.org/keywords/transfer-of-learning","display_name":"Transfer of learning","score":0.47587552666664124},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.4711880683898926},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.4304267168045044},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4116029739379883},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.38292399048805237},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.38288795948028564},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.19187688827514648},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.09311684966087341},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.08437073230743408},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08282947540283203}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8294882774353027},{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.7847871780395508},{"id":"https://openalex.org/C54174078","wikidata":"https://www.wikidata.org/wiki/Q3197188","display_name":"Kinome","level":3,"score":0.7840191721916199},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7500358819961548},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6584451794624329},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6341062188148499},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.5508296489715576},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.49584636092185974},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.48224076628685},{"id":"https://openalex.org/C28006648","wikidata":"https://www.wikidata.org/wiki/Q6934509","display_name":"Multi-task learning","level":3,"score":0.4807964861392975},{"id":"https://openalex.org/C150899416","wikidata":"https://www.wikidata.org/wiki/Q1820378","display_name":"Transfer of learning","level":2,"score":0.47587552666664124},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.4711880683898926},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.4304267168045044},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4116029739379883},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.38292399048805237},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.38288795948028564},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.19187688827514648},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.09311684966087341},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.08437073230743408},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08282947540283203},{"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/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C187736073","wikidata":"https://www.wikidata.org/wiki/Q2920921","display_name":"Management","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"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":3,"locations":[{"id":"doi:10.1186/1758-2946-5-33","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-33","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-33","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_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:23842210","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23842210","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:4104930","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4104930","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-5-33","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-33","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-33","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_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4838704522","display_name":null,"funder_award_id":"in part","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G8411957293","display_name":"Verbundprojekt: Kompetenznetz Diabetes: Projekt Biomarker: Teilprojekte Z und 4. TP Z: Zentrale Koordinierung der netzeigenen und \u00fcbergreifenden Metabolomics-Plattform und Bio-Bankproben; TP 4: Biomarker-Identifizierung aus massenspektrometrischen Daten mittels maschineller Lernverfahren und Bioinformatik","funder_award_id":"01GI0803","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2151338484.pdf","grobid_xml":"https://content.openalex.org/works/W2151338484.grobid-xml"},"referenced_works_count":61,"referenced_works":["https://openalex.org/W135431704","https://openalex.org/W1485382552","https://openalex.org/W1497143081","https://openalex.org/W1522260031","https://openalex.org/W1555574751","https://openalex.org/W1973468162","https://openalex.org/W1974419383","https://openalex.org/W1977700939","https://openalex.org/W1981276685","https://openalex.org/W1982131304","https://openalex.org/W1988037271","https://openalex.org/W1988212011","https://openalex.org/W1991980634","https://openalex.org/W1992826722","https://openalex.org/W2002523127","https://openalex.org/W2009222632","https://openalex.org/W2019241564","https://openalex.org/W2030205108","https://openalex.org/W2030278343","https://openalex.org/W2040369353","https://openalex.org/W2043440339","https://openalex.org/W2045017572","https://openalex.org/W2050646496","https://openalex.org/W2051221901","https://openalex.org/W2055812500","https://openalex.org/W2057069496","https://openalex.org/W2063906445","https://openalex.org/W2064899634","https://openalex.org/W2074010037","https://openalex.org/W2079398727","https://openalex.org/W2088970363","https://openalex.org/W2094948453","https://openalex.org/W2096541451","https://openalex.org/W2099768941","https://openalex.org/W2099825600","https://openalex.org/W2100772783","https://openalex.org/W2103445331","https://openalex.org/W2104447833","https://openalex.org/W2108873311","https://openalex.org/W2110065044","https://openalex.org/W2111561248","https://openalex.org/W2116398954","https://openalex.org/W2118585731","https://openalex.org/W2121044470","https://openalex.org/W2121612327","https://openalex.org/W2125893327","https://openalex.org/W2129416674","https://openalex.org/W2139410361","https://openalex.org/W2143104527","https://openalex.org/W2144752499","https://openalex.org/W2149013336","https://openalex.org/W2152917871","https://openalex.org/W2152932486","https://openalex.org/W2165698076","https://openalex.org/W2315312685","https://openalex.org/W2327895836","https://openalex.org/W2329862012","https://openalex.org/W2596585349","https://openalex.org/W2597289420","https://openalex.org/W3023786531","https://openalex.org/W4233334497"],"related_works":["https://openalex.org/W3005441379","https://openalex.org/W4207063555","https://openalex.org/W2604173773","https://openalex.org/W2997728144","https://openalex.org/W4210747027","https://openalex.org/W2800353980","https://openalex.org/W4393427263","https://openalex.org/W4250237182","https://openalex.org/W3096163943","https://openalex.org/W4236556519"],"abstract_inverted_index":{"Multi-task":[0],"learning":[1,18],"is":[2,19],"a":[3,28,32,38,49],"valuable":[4],"approach":[5],"for":[6,11],"inferring":[7],"multi-target":[8],"QSAR":[9],"models":[10],"lead":[12],"optimization.":[13],"The":[14],"application":[15],"of":[16,34],"multi-task":[17],"most":[20],"beneficial":[21],"if":[22],"knowledge":[23,36],"can":[24],"be":[25],"transferred":[26],"from":[27],"similar":[29],"task":[30,39],"with":[31,40,48],"lot":[33],"in-domain":[35,42],"to":[37],"little":[41],"knowledge.":[43],"Furthermore,":[44],"the":[45,53,58],"benefit":[46],"increases":[47],"decreasing":[50],"overlap":[51],"between":[52],"chemical":[54],"space":[55],"spanned":[56],"by":[57],"tasks.":[59]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":9},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":3}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}