{"id":"https://openalex.org/W2972433884","doi":"https://doi.org/10.1021/acs.jcim.9b00236","title":"Learning Drug Functions from Chemical Structures with Convolutional Neural Networks and Random Forests","display_name":"Learning Drug Functions from Chemical Structures with Convolutional Neural Networks and Random Forests","publication_year":2019,"publication_date":"2019-09-13","ids":{"openalex":"https://openalex.org/W2972433884","doi":"https://doi.org/10.1021/acs.jcim.9b00236","mag":"2972433884","pmid":"https://pubmed.ncbi.nlm.nih.gov/31518132"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00236","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00236","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.9b00236","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5067432674","display_name":"Jesse G. Meyer","orcid":"https://orcid.org/0000-0003-2753-3926"},"institutions":[{"id":"https://openalex.org/I135310074","display_name":"University of Wisconsin\u2013Madison","ror":"https://ror.org/01y2jtd41","country_code":"US","type":"education","lineage":["https://openalex.org/I135310074"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Jesse G. Meyer","raw_affiliation_strings":["Department of Chemistry,\u00a0 Department of Biomolecular Chemistry \u00a0and\u00a0 National Center for Quantitative Biology of Complex Systems, University of Wisconsin\u2014Madison, Madison, Wisconsin 53706, United States"],"raw_orcid":"https://orcid.org/0000-0003-2753-3926","affiliations":[{"raw_affiliation_string":"Department of Chemistry,\u00a0 Department of Biomolecular Chemistry \u00a0and\u00a0 National Center for Quantitative Biology of Complex Systems, University of Wisconsin\u2014Madison, Madison, Wisconsin 53706, United States","institution_ids":["https://openalex.org/I135310074"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021052785","display_name":"Shengchao Liu","orcid":"https://orcid.org/0000-0003-2030-2367"},"institutions":[{"id":"https://openalex.org/I135310074","display_name":"University of Wisconsin\u2013Madison","ror":"https://ror.org/01y2jtd41","country_code":"US","type":"education","lineage":["https://openalex.org/I135310074"]},{"id":"https://openalex.org/I29680605","display_name":"Morgridge Institute for Research","ror":"https://ror.org/05cb4rb43","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I135310074","https://openalex.org/I29680605"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shengchao Liu","raw_affiliation_strings":["Department of Computer Sciences \u00a0and\u00a0 Morgridge Institute for Research, University of Wisconsin\u2014Madison, Madison, Wisconsin 53706, United States"],"raw_orcid":"https://orcid.org/0000-0003-2030-2367","affiliations":[{"raw_affiliation_string":"Department of Computer Sciences \u00a0and\u00a0 Morgridge Institute for Research, University of Wisconsin\u2014Madison, Madison, Wisconsin 53706, United States","institution_ids":["https://openalex.org/I135310074","https://openalex.org/I29680605"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065527623","display_name":"Ian Miller","orcid":"https://orcid.org/0000-0001-5084-9035"},"institutions":[{"id":"https://openalex.org/I135310074","display_name":"University of Wisconsin\u2013Madison","ror":"https://ror.org/01y2jtd41","country_code":"US","type":"education","lineage":["https://openalex.org/I135310074"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ian J. Miller","raw_affiliation_strings":["National Center for Quantitative Biology of Complex Systems, University of Wisconsin\u2014Madison, Madison, Wisconsin 53706, United States"],"raw_orcid":"https://orcid.org/0000-0001-5084-9035","affiliations":[{"raw_affiliation_string":"National Center for Quantitative Biology of Complex Systems, University of Wisconsin\u2014Madison, Madison, Wisconsin 53706, United States","institution_ids":["https://openalex.org/I135310074"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086840789","display_name":"Joshua J. Coon","orcid":"https://orcid.org/0000-0002-0004-8253"},"institutions":[{"id":"https://openalex.org/I135310074","display_name":"University of Wisconsin\u2013Madison","ror":"https://ror.org/01y2jtd41","country_code":"US","type":"education","lineage":["https://openalex.org/I135310074"]},{"id":"https://openalex.org/I2801044051","display_name":"Great Lakes Bioenergy Research Center","ror":"https://ror.org/01ca2by25","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I2801044051"]},{"id":"https://openalex.org/I29680605","display_name":"Morgridge Institute for Research","ror":"https://ror.org/05cb4rb43","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I135310074","https://openalex.org/I29680605"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Joshua J. Coon","raw_affiliation_strings":["Department of Chemistry,\u00a0 Department of Biomolecular Chemistry,\u00a0 National Center for Quantitative Biology of Complex Systems,\u00a0 Morgridge Institute for Research \u00a0and\u00a0 DOE Great Lakes Bioenergy Research Center, University of Wisconsin\u2014Madison, Madison, Wisconsin 53706, United States"],"raw_orcid":"https://orcid.org/0000-0002-0004-8253","affiliations":[{"raw_affiliation_string":"Department of Chemistry,\u00a0 Department of Biomolecular Chemistry,\u00a0 National Center for Quantitative Biology of Complex Systems,\u00a0 Morgridge Institute for Research \u00a0and\u00a0 DOE Great Lakes Bioenergy Research Center, University of Wisconsin\u2014Madison, Madison, Wisconsin 53706, United States","institution_ids":["https://openalex.org/I135310074","https://openalex.org/I2801044051","https://openalex.org/I29680605"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083286341","display_name":"Anthony Gitter","orcid":"https://orcid.org/0000-0002-5324-9833"},"institutions":[{"id":"https://openalex.org/I135310074","display_name":"University of Wisconsin\u2013Madison","ror":"https://ror.org/01y2jtd41","country_code":"US","type":"education","lineage":["https://openalex.org/I135310074"]},{"id":"https://openalex.org/I29680605","display_name":"Morgridge Institute for Research","ror":"https://ror.org/05cb4rb43","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I135310074","https://openalex.org/I29680605"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anthony Gitter","raw_affiliation_strings":["Department of Computer Sciences,\u00a0 Morgridge Institute for Research \u00a0and\u00a0 Department of Biostatistics and Medical Informatics, University of Wisconsin\u2014Madison, Madison, Wisconsin 53706, United States"],"raw_orcid":"https://orcid.org/0000-0002-5324-9833","affiliations":[{"raw_affiliation_string":"Department of Computer Sciences,\u00a0 Morgridge Institute for Research \u00a0and\u00a0 Department of Biostatistics and Medical Informatics, University of Wisconsin\u2014Madison, Madison, Wisconsin 53706, United States","institution_ids":["https://openalex.org/I135310074","https://openalex.org/I29680605"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5067432674"],"corresponding_institution_ids":["https://openalex.org/I135310074"],"apc_list":null,"apc_paid":null,"fwci":8.345,"has_fulltext":false,"cited_by_count":93,"citation_normalized_percentile":{"value":0.98042589,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"59","issue":"10","first_page":"4438","last_page":"4449"},"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9879000186920166,"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":0.9873999953269958,"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/leverage","display_name":"Leverage (statistics)","score":0.7238290905952454},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.7195591926574707},{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.7043118476867676},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.700676441192627},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.6412062644958496},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6184526085853577},{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.58870530128479},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5423465967178345},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5421441793441772},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.5056934356689453},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.5013196468353271},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.49481481313705444},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.46134358644485474},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4300180971622467},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3567724823951721},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3562316596508026},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.22653138637542725},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1715984344482422},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.15099427103996277},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.12552577257156372}],"concepts":[{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.7238290905952454},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.7195591926574707},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.7043118476867676},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.700676441192627},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.6412062644958496},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6184526085853577},{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.58870530128479},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5423465967178345},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5421441793441772},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5056934356689453},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.5013196468353271},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.49481481313705444},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.46134358644485474},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4300180971622467},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3567724823951721},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3562316596508026},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.22653138637542725},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1715984344482422},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.15099427103996277},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.12552577257156372},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","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},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.9b00236","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00236","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:31518132","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31518132","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},{"id":"pmh:oai:pubmedcentral.nih.gov:6819987","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6819987","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.9b00236","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00236","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5840339635","display_name":null,"funder_award_id":"P41 GM108538","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G6382328078","display_name":null,"funder_award_id":"T15 LM007359","funder_id":"https://openalex.org/F4320337372","funder_display_name":"U.S. National Library of Medicine"},{"id":"https://openalex.org/G6842784783","display_name":null,"funder_award_id":"R35 GM118110","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320306555","display_name":"Wisconsin Alumni Research Foundation","ror":"https://ror.org/00hwxbz16"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337372","display_name":"U.S. National Library of Medicine","ror":"https://ror.org/0060t0j89"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":78,"referenced_works":["https://openalex.org/W200640091","https://openalex.org/W1540105270","https://openalex.org/W1594046788","https://openalex.org/W1973428197","https://openalex.org/W1975147762","https://openalex.org/W1976582164","https://openalex.org/W1988037271","https://openalex.org/W1988195734","https://openalex.org/W1999638776","https://openalex.org/W2023818227","https://openalex.org/W2027866365","https://openalex.org/W2037790468","https://openalex.org/W2038702914","https://openalex.org/W2060981221","https://openalex.org/W2061843861","https://openalex.org/W2063993968","https://openalex.org/W2068542212","https://openalex.org/W2069149537","https://openalex.org/W2084267598","https://openalex.org/W2088862785","https://openalex.org/W2089578131","https://openalex.org/W2101234009","https://openalex.org/W2114704115","https://openalex.org/W2117539524","https://openalex.org/W2118852500","https://openalex.org/W2135732933","https://openalex.org/W2143266382","https://openalex.org/W2147405665","https://openalex.org/W2177317049","https://openalex.org/W2253429366","https://openalex.org/W2290847742","https://openalex.org/W2397757171","https://openalex.org/W2507517445","https://openalex.org/W2529996553","https://openalex.org/W2544860310","https://openalex.org/W2549139847","https://openalex.org/W2559435482","https://openalex.org/W2565684601","https://openalex.org/W2581991052","https://openalex.org/W2582187633","https://openalex.org/W2586665457","https://openalex.org/W2594183968","https://openalex.org/W2610646689","https://openalex.org/W2612467560","https://openalex.org/W2685808923","https://openalex.org/W2734982589","https://openalex.org/W2740946158","https://openalex.org/W2751657033","https://openalex.org/W2765379792","https://openalex.org/W2766761250","https://openalex.org/W2773987374","https://openalex.org/W2786722833","https://openalex.org/W2790808809","https://openalex.org/W2791692363","https://openalex.org/W2794301983","https://openalex.org/W2800691917","https://openalex.org/W2803094965","https://openalex.org/W2883583109","https://openalex.org/W2887381903","https://openalex.org/W2887660594","https://openalex.org/W2900713360","https://openalex.org/W2901476322","https://openalex.org/W2904798866","https://openalex.org/W2911964244","https://openalex.org/W2919115771","https://openalex.org/W2949077437","https://openalex.org/W2949923262","https://openalex.org/W2951934944","https://openalex.org/W2957050889","https://openalex.org/W2964122860","https://openalex.org/W2998571806","https://openalex.org/W2999554466","https://openalex.org/W3098269892","https://openalex.org/W3100157108","https://openalex.org/W3100751385","https://openalex.org/W3104508774","https://openalex.org/W3199844407","https://openalex.org/W4302577104"],"related_works":["https://openalex.org/W1573015311","https://openalex.org/W2889938001","https://openalex.org/W4386509167","https://openalex.org/W3165034028","https://openalex.org/W1570419641","https://openalex.org/W4293771607","https://openalex.org/W2080075000","https://openalex.org/W2083497194","https://openalex.org/W2033669961","https://openalex.org/W2000912523"],"abstract_inverted_index":{"Empirical":[0],"testing":[1],"of":[2,10,20,33,77,95,131,157,162,172],"chemicals":[3],"for":[4,133,160,176],"drug":[5,35,41,61],"efficacy":[6],"costs":[7],"many":[8],"billions":[9],"dollars":[11],"every":[12],"year.":[13],"The":[14],"ability":[15],"to":[16,113,127,146,151],"predict":[17],"the":[18,27,31,93,109,170],"action":[19],"molecules":[21,132],"in":[22],"silico":[23],"would":[24],"greatly":[25],"increase":[26],"speed":[28],"and":[29,70,165,168],"decrease":[30],"cost":[32],"prioritizing":[34],"leads.":[36],"Here,":[37],"we":[38,154],"asked":[39],"whether":[40],"function,":[42],"defined":[43],"as":[44,87,101,108],"MeSH":[45],"\"therapeutic":[46],"use\"":[47],"classes,":[48],"can":[49,141],"be":[50],"predicted":[51],"from":[52],"only":[53],"a":[54,96,128],"chemical":[55,64,88,97,122],"structure.":[56],"We":[57],"evaluated":[58],"two":[59],"chemical-structure-derived":[60],"classification":[62],"methods,":[63],"images":[65],"with":[66,73],"convolutional":[67],"neural":[68],"networks":[69],"molecular":[71],"fingerprints":[72],"random":[74],"forests,":[75],"both":[76],"which":[78,134],"outperformed":[79],"previous":[80],"predictions":[81],"that":[82,92,114],"used":[83],"drug-induced":[84],"transcriptomic":[85,135],"changes":[86],"representations.":[89],"This":[90],"suggests":[91],"structure":[94,123],"contains":[98],"at":[99],"least":[100],"much":[102],"information":[103],"about":[104],"its":[105],"therapeutic":[106],"use":[107,156],"transcriptional":[110],"cellular":[111],"response":[112],"chemical.":[115],"Furthermore,":[116],"because":[117],"training":[118,144],"data":[119,145],"based":[120],"on":[121],"is":[124],"not":[125],"limited":[126],"small":[129],"set":[130],"measurements":[136],"are":[137],"available,":[138],"our":[139],"strategy":[140,175],"leverage":[142],"more":[143],"significantly":[147],"improve":[148],"predictive":[149],"accuracy":[150],"83-88%.":[152],"Finally,":[153],"explore":[155],"these":[158],"models":[159],"prediction":[161],"side":[163],"effects":[164],"drug-repurposing":[166],"opportunities":[167],"demonstrate":[169],"effectiveness":[171],"this":[173],"modeling":[174],"multilabel":[177],"classification.":[178]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":11},{"year":2024,"cited_by_count":12},{"year":2023,"cited_by_count":18},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":20},{"year":2020,"cited_by_count":13},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}
