{"id":"https://openalex.org/W2548357532","doi":"https://doi.org/10.1186/s13321-016-0174-y","title":"ClassyFire: automated chemical classification with a comprehensive, computable taxonomy","display_name":"ClassyFire: automated chemical classification with a comprehensive, computable taxonomy","publication_year":2016,"publication_date":"2016-11-04","ids":{"openalex":"https://openalex.org/W2548357532","doi":"https://doi.org/10.1186/s13321-016-0174-y","mag":"2548357532","pmid":"https://pubmed.ncbi.nlm.nih.gov/27867422"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-016-0174-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-016-0174-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-016-0174-y","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/track/pdf/10.1186/s13321-016-0174-y","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065759390","display_name":"Yannick Djoumbou-Feunang","orcid":"https://orcid.org/0000-0001-7850-184X"},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Yannick Djoumbou Feunang","raw_affiliation_strings":["Department of Biological Sciences, University of Alberta, Edmonton, AB T6G 2E8 Canada","Department of Biological Sciences, University of Alberta, Edmonton, AB, T6G 2E8, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Sciences, University of Alberta, Edmonton, AB T6G 2E8 Canada","institution_ids":[]},{"raw_affiliation_string":"Department of Biological Sciences, University of Alberta, Edmonton, AB, T6G 2E8, Canada","institution_ids":["https://openalex.org/I154425047"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068598932","display_name":"Roman Eisner","orcid":"https://orcid.org/0000-0002-3234-3310"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Roman Eisner","raw_affiliation_strings":["Jobber - Field Service Software, 10520 Jasper Ave, Edmonton, AB T5J 1Z7 Canada","Jobber \u2013 Field Service Software, 10520 Jasper Ave, Edmonton, AB, T5J 1Z7, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Jobber - Field Service Software, 10520 Jasper Ave, Edmonton, AB T5J 1Z7 Canada","institution_ids":[]},{"raw_affiliation_string":"Jobber \u2013 Field Service Software, 10520 Jasper Ave, Edmonton, AB, T5J 1Z7, Canada","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109701520","display_name":"Craig Knox","orcid":null},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Craig Knox","raw_affiliation_strings":["Department of Computing Science, University of Alberta, Edmonton, AB T6G 2E8 Canada","Department of Computing Science, University of Alberta, Edmonton, AB, T6G 2E8, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computing Science, University of Alberta, Edmonton, AB T6G 2E8 Canada","institution_ids":["https://openalex.org/I154425047"]},{"raw_affiliation_string":"Department of Computing Science, University of Alberta, Edmonton, AB, T6G 2E8, Canada","institution_ids":["https://openalex.org/I154425047"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004083401","display_name":"Leonid Chepelev","orcid":"https://orcid.org/0000-0001-7010-3812"},"institutions":[{"id":"https://openalex.org/I153718931","display_name":"University of Ottawa","ror":"https://ror.org/03c4mmv16","country_code":"CA","type":"education","lineage":["https://openalex.org/I153718931"]},{"id":"https://openalex.org/I2800722420","display_name":"Ottawa Hospital","ror":"https://ror.org/03c62dg59","country_code":"CA","type":"funder","lineage":["https://openalex.org/I2800722420"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Leonid Chepelev","raw_affiliation_strings":["Department of Medical Imaging, The Ottawa Hospital, University of Ottawa, Civic Campus, 1053 Carling Ave, Ottawa, ON K1Y 4E9 Canada","Department of Medical Imaging, The Ottawa Hospital, University of Ottawa, Civic Campus, 1053 Carling Ave, Ottawa, ON, K1Y 4E9, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medical Imaging, The Ottawa Hospital, University of Ottawa, Civic Campus, 1053 Carling Ave, Ottawa, ON K1Y 4E9 Canada","institution_ids":[]},{"raw_affiliation_string":"Department of Medical Imaging, The Ottawa Hospital, University of Ottawa, Civic Campus, 1053 Carling Ave, Ottawa, ON, K1Y 4E9, Canada","institution_ids":["https://openalex.org/I2800722420","https://openalex.org/I153718931"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044072805","display_name":"Janna Hastings","orcid":"https://orcid.org/0000-0002-3469-4923"},"institutions":[{"id":"https://openalex.org/I1303153112","display_name":"European Bioinformatics Institute","ror":"https://ror.org/02catss52","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1303153112","https://openalex.org/I4210138560"]},{"id":"https://openalex.org/I87048295","display_name":"Wellcome Trust","ror":"https://ror.org/029chgv08","country_code":"GB","type":"funder","lineage":["https://openalex.org/I87048295"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Janna Hastings","raw_affiliation_strings":["European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge UK","European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge UK","institution_ids":[]},{"raw_affiliation_string":"European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, UK","institution_ids":["https://openalex.org/I1303153112","https://openalex.org/I87048295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031305148","display_name":"Gareth Owen","orcid":"https://orcid.org/0000-0001-7265-5776"},"institutions":[{"id":"https://openalex.org/I1303153112","display_name":"European Bioinformatics Institute","ror":"https://ror.org/02catss52","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1303153112","https://openalex.org/I4210138560"]},{"id":"https://openalex.org/I87048295","display_name":"Wellcome Trust","ror":"https://ror.org/029chgv08","country_code":"GB","type":"funder","lineage":["https://openalex.org/I87048295"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Gareth Owen","raw_affiliation_strings":["European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge UK","European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge UK","institution_ids":[]},{"raw_affiliation_string":"European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, UK","institution_ids":["https://openalex.org/I1303153112","https://openalex.org/I87048295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025336609","display_name":"Eoin Fahy","orcid":"https://orcid.org/0000-0003-3196-522X"},"institutions":[{"id":"https://openalex.org/I4210133661","display_name":"La Jolla Bioengineering Institute","ror":"https://ror.org/03sgbh608","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210133661"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eoin Fahy","raw_affiliation_strings":["Department of Bioengineering, University of California, La Jolla, San Diego, CA 92093 USA","Department of Bioengineering, University of California, La Jolla, San Diego, CA, 92093, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Bioengineering, University of California, La Jolla, San Diego, CA 92093 USA","institution_ids":[]},{"raw_affiliation_string":"Department of Bioengineering, University of California, La Jolla, San Diego, CA, 92093, USA","institution_ids":["https://openalex.org/I4210133661"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040194803","display_name":"Christoph Steinbeck","orcid":"https://orcid.org/0000-0001-6966-0814"},"institutions":[{"id":"https://openalex.org/I87048295","display_name":"Wellcome Trust","ror":"https://ror.org/029chgv08","country_code":"GB","type":"funder","lineage":["https://openalex.org/I87048295"]},{"id":"https://openalex.org/I1303153112","display_name":"European Bioinformatics Institute","ror":"https://ror.org/02catss52","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1303153112","https://openalex.org/I4210138560"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Christoph Steinbeck","raw_affiliation_strings":["European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge UK","European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge UK","institution_ids":[]},{"raw_affiliation_string":"European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, UK","institution_ids":["https://openalex.org/I1303153112","https://openalex.org/I87048295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101667478","display_name":"Shankar Subramanian","orcid":null},"institutions":[{"id":"https://openalex.org/I4210133661","display_name":"La Jolla Bioengineering Institute","ror":"https://ror.org/03sgbh608","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210133661"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shankar Subramanian","raw_affiliation_strings":["Department of Bioengineering, University of California, La Jolla, San Diego, CA 92093 USA","Department of Bioengineering, University of California, La Jolla, San Diego, CA, 92093, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Bioengineering, University of California, La Jolla, San Diego, CA 92093 USA","institution_ids":[]},{"raw_affiliation_string":"Department of Bioengineering, University of California, La Jolla, San Diego, CA, 92093, USA","institution_ids":["https://openalex.org/I4210133661"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015494748","display_name":"Evan Bolton","orcid":"https://orcid.org/0000-0002-5959-6190"},"institutions":[{"id":"https://openalex.org/I4210109390","display_name":"National Center for Biotechnology Information","ror":"https://ror.org/02meqm098","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I2800548410","https://openalex.org/I4210109390"]},{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Evan Bolton","raw_affiliation_strings":["Department of Health and Human Services, National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, 8600 Rockville Pike, Bethesda, MD 20894 USA","Department of Health and Human Services, National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, 8600 Rockville Pike, Bethesda, MD, 20894, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Health and Human Services, National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, 8600 Rockville Pike, Bethesda, MD 20894 USA","institution_ids":[]},{"raw_affiliation_string":"Department of Health and Human Services, National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, 8600 Rockville Pike, Bethesda, MD, 20894, USA","institution_ids":["https://openalex.org/I4210109390","https://openalex.org/I1299303238"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027200864","display_name":"Russell Greiner","orcid":"https://orcid.org/0000-0001-8327-934X"},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]},{"id":"https://openalex.org/I4210098300","display_name":"Alberta Innovates","ror":"https://ror.org/00ynafe15","country_code":"CA","type":"government","lineage":["https://openalex.org/I4210098300"]},{"id":"https://openalex.org/I86897205","display_name":"Athabasca University","ror":"https://ror.org/01y3xgc52","country_code":"CA","type":"education","lineage":["https://openalex.org/I86897205"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Russell Greiner","raw_affiliation_strings":["Department of Computing Science, University of Alberta, Edmonton, AB T6G 2E8 Canada ; Department of Computing Science 2-21 Athabasca Hall, Alberta Innovates Centre for Machine Learning (AICML), University of Alberta, Edmonton, AB T6G 2E8 Canada","Department of Computing Science 2-21 Athabasca Hall, Alberta Innovates Centre for Machine Learning (AICML), University of Alberta, Edmonton, AB, T6G 2E8, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computing Science, University of Alberta, Edmonton, AB T6G 2E8 Canada ; Department of Computing Science 2-21 Athabasca Hall, Alberta Innovates Centre for Machine Learning (AICML), University of Alberta, Edmonton, AB T6G 2E8 Canada","institution_ids":[]},{"raw_affiliation_string":"Department of Computing Science 2-21 Athabasca Hall, Alberta Innovates Centre for Machine Learning (AICML), University of Alberta, Edmonton, AB, T6G 2E8, Canada","institution_ids":["https://openalex.org/I86897205","https://openalex.org/I154425047","https://openalex.org/I4210098300"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003573061","display_name":"David S. Wishart","orcid":"https://orcid.org/0000-0002-3207-2434"},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]},{"id":"https://openalex.org/I4210137809","display_name":"The Metabolomics Innovation Centre","ror":"https://ror.org/03r5x2b75","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210137809"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"David S. Wishart","raw_affiliation_strings":["Department of Biological Sciences, University of Alberta, Edmonton, AB T6G 2E8 Canada ; Department of Computing Science, University of Alberta, Edmonton, AB T6G 2E8 Canada ; National Research Council, National Institute for Nanotechnology (NINT), Edmonton, AB T6G 2M9 Canada ; The Metabolomics Innovation Center, University of Alberta, Edmonton, AB T6G 2E9 Canada","The Metabolomics Innovation Center, University of Alberta, Edmonton, AB, T6G 2E9, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Sciences, University of Alberta, Edmonton, AB T6G 2E8 Canada ; Department of Computing Science, University of Alberta, Edmonton, AB T6G 2E8 Canada ; National Research Council, National Institute for Nanotechnology (NINT), Edmonton, AB T6G 2M9 Canada ; The Metabolomics Innovation Center, University of Alberta, Edmonton, AB T6G 2E9 Canada","institution_ids":[]},{"raw_affiliation_string":"The Metabolomics Innovation Center, University of Alberta, Edmonton, AB, T6G 2E9, Canada","institution_ids":["https://openalex.org/I4210137809","https://openalex.org/I154425047"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":12,"corresponding_author_ids":["https://openalex.org/A5003573061"],"corresponding_institution_ids":["https://openalex.org/I154425047","https://openalex.org/I4210137809"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":34.9675,"has_fulltext":true,"cited_by_count":1555,"citation_normalized_percentile":{"value":0.99820799,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"8","issue":"1","first_page":"61","last_page":"61"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.4507000148296356,"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":0.4507000148296356,"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":0.22040000557899475,"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/T13297","display_name":"History and advancements in chemistry","score":0.061400000005960464,"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/computer-science","display_name":"Computer science","score":0.7145445942878723},{"id":"https://openalex.org/keywords/taxonomy","display_name":"Taxonomy (biology)","score":0.6794344186782837},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.495491623878479},{"id":"https://openalex.org/keywords/druggability","display_name":"Druggability","score":0.44958779215812683},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.44750508666038513},{"id":"https://openalex.org/keywords/chemical-database","display_name":"Chemical database","score":0.4332844316959381},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3563423156738281},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3495774269104004},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.26782575249671936}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7145445942878723},{"id":"https://openalex.org/C58642233","wikidata":"https://www.wikidata.org/wiki/Q8269924","display_name":"Taxonomy (biology)","level":2,"score":0.6794344186782837},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.495491623878479},{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.44958779215812683},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.44750508666038513},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.4332844316959381},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3563423156738281},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3495774269104004},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.26782575249671936},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"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/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","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}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/s13321-016-0174-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-016-0174-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-016-0174-y","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:27867422","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27867422","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:5096306","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5096306","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_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/s13321-016-0174-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-016-0174-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-016-0174-y","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":[],"funders":[{"id":"https://openalex.org/F4320310787","display_name":"Genome Canada","ror":"https://ror.org/029s29983"},{"id":"https://openalex.org/F4320319946","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27"},{"id":"https://openalex.org/F4320325651","display_name":"Alberta Innovates","ror":null},{"id":"https://openalex.org/F4320326646","display_name":"Genome Alberta","ror":null},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320334506","display_name":"Canadian Institutes of Health Research","ror":"https://ror.org/01gavpb45"},{"id":"https://openalex.org/F4320337372","display_name":"U.S. National Library of Medicine","ror":"https://ror.org/0060t0j89"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2548357532.pdf","grobid_xml":"https://content.openalex.org/works/W2548357532.grobid-xml"},"referenced_works_count":40,"referenced_works":["https://openalex.org/W134574290","https://openalex.org/W568917201","https://openalex.org/W1531639521","https://openalex.org/W1974896839","https://openalex.org/W1975147762","https://openalex.org/W1978829970","https://openalex.org/W1980352552","https://openalex.org/W1984064311","https://openalex.org/W1986516145","https://openalex.org/W1990442426","https://openalex.org/W1999440281","https://openalex.org/W2001869885","https://openalex.org/W2018518196","https://openalex.org/W2034354062","https://openalex.org/W2036595331","https://openalex.org/W2051810242","https://openalex.org/W2058388365","https://openalex.org/W2063028213","https://openalex.org/W2096704019","https://openalex.org/W2097069512","https://openalex.org/W2103017472","https://openalex.org/W2110256992","https://openalex.org/W2113142309","https://openalex.org/W2114940395","https://openalex.org/W2116687544","https://openalex.org/W2118686428","https://openalex.org/W2126981375","https://openalex.org/W2128601422","https://openalex.org/W2133109597","https://openalex.org/W2139138803","https://openalex.org/W2140611297","https://openalex.org/W2143000571","https://openalex.org/W2157058953","https://openalex.org/W2165649953","https://openalex.org/W2177317049","https://openalex.org/W2249895122","https://openalex.org/W2257876130","https://openalex.org/W2344597831","https://openalex.org/W3004262912","https://openalex.org/W4237293127"],"related_works":["https://openalex.org/W2556855892","https://openalex.org/W4280541024","https://openalex.org/W4214810602","https://openalex.org/W2523769397","https://openalex.org/W2000687555","https://openalex.org/W2259552966","https://openalex.org/W2158546283","https://openalex.org/W2255897055","https://openalex.org/W2043043757","https://openalex.org/W2010630721"],"abstract_inverted_index":{"BACKGROUND:":[0],"Scientists":[1],"have":[2,47,52,147],"long":[3],"been":[4,48,54,269,280],"driven":[5],"by":[6,210],"the":[7,30,84,94,119,207,230,236,262],"desire":[8],"to":[9,22,56,141,173,180,195,261,271,286,324,340,353],"describe,":[10],"organize,":[11],"classify,":[12],"and":[13,25,70,88,127,152,170,224,265,277,302,322,328,376],"compare":[14],"objects":[15],"using":[16,220],"taxonomies":[17],"and/or":[18,292],"ontologies.":[19],"In":[20,363],"contrast":[21],"biology,":[23],"geology,":[24],"many":[26,89,377],"other":[27,90,283,378],"scientific":[28],"disciplines,":[29],"world":[31],"of":[32,79,97,123,125,129,184,193,206,235,296],"chemistry":[33,80,87],"still":[34],"lacks":[35],"a":[36,98,149,161,181,221,249,333],"standardized":[37],"chemical":[38,45,68,95,130,156,168,178,190,317,330,366],"ontology":[39],"or":[40,59,110],"taxonomy.":[41],"Several":[42],"attempts":[43],"at":[44,246,255],"classification":[46,69,96,137],"made;":[49],"but":[50,81],"they":[51],"mostly":[53],"limited":[55],"either":[57],"manual,":[58],"semi-automated":[60],"proof-of-principle":[61],"applications.":[62],"This":[63,188],"is":[64,132,218,243,253],"regrettable":[65],"as":[66,358,360,371],"comprehensive":[67,316],"description":[71],"tools":[72],"could":[73,100],"not":[74],"only":[75,167],"improve":[76,83],"our":[77],"understanding":[78],"also":[82],"linkage":[85],"between":[86],"fields.":[91],"For":[92],"instance,":[93],"compound":[99],"help":[101,354],"predict":[102],"its":[103,108],"metabolic":[104],"fate":[105],"in":[106,306,311],"humans,":[107],"druggability":[109],"potential":[111],"hazards":[112],"associated":[113],"with":[114,160,204,313],"it,":[115],"among":[116],"others.":[117],"However,":[118],"sheer":[120],"number":[121],"(tens":[122],"millions":[124],"compounds)":[126],"complexity":[128],"structures":[131,169],"such":[133],"that":[134,165],"any":[135],"manual":[136],"effort":[138],"would":[139],"prove":[140],"be":[142,351,369],"near":[143],"impossible.":[144],"RESULTS:":[145],"We":[146],"developed":[148],"comprehensive,":[150],"flexible,":[151],"computable,":[153],"purely":[154],"structure-based":[155],"taxonomy":[157,182,191],"(ChemOnt),":[158],"along":[159],"computer":[162],"program":[163],"(ClassyFire)":[164],"uses":[166],"structural":[171,213,233],"features":[172],"automatically":[174,287],"assign":[175],"all":[176],"known":[177],"compounds":[179,237,276],"consisting":[183],">4800":[185],"different":[186,197],"categories.":[187],"new":[189],"consists":[192],"up":[194],"11":[196],"levels":[198],"(Kingdom,":[199],"SuperClass,":[200],"Class,":[201],"SubClass,":[202],"etc.)":[203],"each":[205,216],"categories":[208],"defined":[209],"unambiguous,":[211],"computable":[212],"rules.":[214],"Furthermore":[215],"category":[217],"named":[219],"consensus-based":[222],"nomenclature":[223],"described":[225],"(in":[226],"English)":[227],"based":[228],"on":[229],"characteristic":[231],"common":[232],"properties":[234,295],"it":[238],"contains.":[239],"The":[240,348],"ClassyFire":[241,263,267],"webserver":[242],"freely":[244,334],"accessible":[245,335],"http://classyfire.wishartlab.com/.":[247],"Moreover,":[248,332],"Ruby":[250],"API":[251,336],"version":[252],"available":[254],"https://bitbucket.org/wishartlab/classyfire_api,":[256],"which":[257],"provides":[258],"programmatic":[259],"access":[260,339],"server":[264],"database.":[266],"has":[268,278],"used":[270,352,370],"annotate":[272,355],"over":[273,297],"77":[274,343],"million":[275,344],"already":[279],"integrated":[281],"into":[282],"software":[284],"packages":[285],"generate":[288],"textual":[289],"descriptions":[290],"for,":[291],"infer":[293],"biological":[294],"100,000":[298],"compounds.":[299,347,362],"Additional":[300],"examples":[301],"applications":[303],"are":[304],"provided":[305],"this":[307],"paper.":[308],"CONCLUSION:":[309],"ClassyFire,":[310],"combination":[312],"ChemOnt":[314],"(ClassyFire's":[315],"taxonomy),":[318],"now":[319],"allows":[320,337],"chemists":[321],"cheminformaticians":[323],"perform":[325],"large-scale,":[326],"rapid":[327],"automated":[329],"classification.":[331],"easy":[338],"more":[341],"than":[342],"\"ClassyFire\"":[345],"classified":[346],"results":[349],"can":[350,368],"well":[356,359],"studied,":[357],"lesser-known":[361],"addition,":[364],"these":[365],"classifications":[367],"input":[372],"for":[373],"data":[374],"integration,":[375],"cheminformatics-related":[379],"tasks.":[380]},"counts_by_year":[{"year":2026,"cited_by_count":87},{"year":2025,"cited_by_count":316},{"year":2024,"cited_by_count":308},{"year":2023,"cited_by_count":271},{"year":2022,"cited_by_count":190},{"year":2021,"cited_by_count":182},{"year":2020,"cited_by_count":103},{"year":2019,"cited_by_count":62},{"year":2018,"cited_by_count":26},{"year":2017,"cited_by_count":8}],"updated_date":"2026-05-05T08:41:31.759640","created_date":"2025-10-10T00:00:00"}