{"id":"https://openalex.org/W3095479731","doi":"https://doi.org/10.1021/acs.jcim.0c00801","title":"MultiCon: A Semi-Supervised Approach for Predicting Drug Function from Chemical Structure Analysis","display_name":"MultiCon: A Semi-Supervised Approach for Predicting Drug Function from Chemical Structure Analysis","publication_year":2020,"publication_date":"2020-11-03","ids":{"openalex":"https://openalex.org/W3095479731","doi":"https://doi.org/10.1021/acs.jcim.0c00801","mag":"3095479731","pmid":"https://pubmed.ncbi.nlm.nih.gov/33140954"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00801","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00801","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/A5047720458","display_name":"Pracheta Sahoo","orcid":"https://orcid.org/0000-0002-7999-4882"},"institutions":[{"id":"https://openalex.org/I162577319","display_name":"The University of Texas at Dallas","ror":"https://ror.org/049emcs32","country_code":"US","type":"education","lineage":["https://openalex.org/I162577319"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Pracheta Sahoo","raw_affiliation_strings":["Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States","institution_ids":["https://openalex.org/I162577319"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042614734","display_name":"Indranil Roy","orcid":"https://orcid.org/0000-0003-3288-2207"},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Indranil Roy","raw_affiliation_strings":["Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, United States","institution_ids":["https://openalex.org/I111979921"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012907875","display_name":"Zhuoyi Wang","orcid":"https://orcid.org/0000-0002-1058-2791"},"institutions":[{"id":"https://openalex.org/I162577319","display_name":"The University of Texas at Dallas","ror":"https://ror.org/049emcs32","country_code":"US","type":"education","lineage":["https://openalex.org/I162577319"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zhuoyi Wang","raw_affiliation_strings":["Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States","institution_ids":["https://openalex.org/I162577319"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114626798","display_name":"Feng Mi","orcid":"https://orcid.org/0000-0002-9648-2301"},"institutions":[{"id":"https://openalex.org/I162577319","display_name":"The University of Texas at Dallas","ror":"https://ror.org/049emcs32","country_code":"US","type":"education","lineage":["https://openalex.org/I162577319"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Feng Mi","raw_affiliation_strings":["Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States","institution_ids":["https://openalex.org/I162577319"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100979920","display_name":"Lin Yu","orcid":null},"institutions":[{"id":"https://openalex.org/I162577319","display_name":"The University of Texas at Dallas","ror":"https://ror.org/049emcs32","country_code":"US","type":"education","lineage":["https://openalex.org/I162577319"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lin Yu","raw_affiliation_strings":["Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States","institution_ids":["https://openalex.org/I162577319"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064148057","display_name":"Pradeep Balasubramani","orcid":"https://orcid.org/0000-0002-4878-214X"},"institutions":[{"id":"https://openalex.org/I162577319","display_name":"The University of Texas at Dallas","ror":"https://ror.org/049emcs32","country_code":"US","type":"education","lineage":["https://openalex.org/I162577319"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Pradeep Balasubramani","raw_affiliation_strings":["Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States","institution_ids":["https://openalex.org/I162577319"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005002693","display_name":"Latifur Khan","orcid":"https://orcid.org/0000-0002-9300-1576"},"institutions":[{"id":"https://openalex.org/I162577319","display_name":"The University of Texas at Dallas","ror":"https://ror.org/049emcs32","country_code":"US","type":"education","lineage":["https://openalex.org/I162577319"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Latifur Khan","raw_affiliation_strings":["Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, The University of Texas at Dallas, Richardson, Texas 75080, United States","institution_ids":["https://openalex.org/I162577319"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027688873","display_name":"J. Fraser Stoddart","orcid":"https://orcid.org/0000-0003-3161-3697"},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]},{"id":"https://openalex.org/I162868743","display_name":"Tianjin University","ror":"https://ror.org/012tb2g32","country_code":"CN","type":"education","lineage":["https://openalex.org/I162868743"]},{"id":"https://openalex.org/I31746571","display_name":"UNSW Sydney","ror":"https://ror.org/03r8z3t63","country_code":"AU","type":"education","lineage":["https://openalex.org/I31746571"]}],"countries":["AU","CN","US"],"is_corresponding":true,"raw_author_name":"J. Fraser Stoddart","raw_affiliation_strings":["Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, United States","Institute of Molecular Design and Synthesis, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, China","School of Chemistry, University of New South Wales, Sydney, New South Wales 2052, Australia"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, United States","institution_ids":["https://openalex.org/I111979921"]},{"raw_affiliation_string":"Institute of Molecular Design and Synthesis, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, China","institution_ids":["https://openalex.org/I162868743"]},{"raw_affiliation_string":"School of Chemistry, University of New South Wales, Sydney, New South Wales 2052, Australia","institution_ids":["https://openalex.org/I31746571"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5005002693","https://openalex.org/A5027688873","https://openalex.org/A5042614734"],"corresponding_institution_ids":["https://openalex.org/I111979921","https://openalex.org/I162577319","https://openalex.org/I162868743","https://openalex.org/I31746571"],"apc_list":null,"apc_paid":null,"fwci":1.9701,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.89582259,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":99},"biblio":{"volume":"60","issue":"12","first_page":"5995","last_page":"6006"},"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9879999756813049,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9527999758720398,"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/machine-learning","display_name":"Machine learning","score":0.7307544946670532},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6887528300285339},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6834650635719299},{"id":"https://openalex.org/keywords/semi-supervised-learning","display_name":"Semi-supervised learning","score":0.6733257174491882},{"id":"https://openalex.org/keywords/supervised-learning","display_name":"Supervised learning","score":0.5235863924026489},{"id":"https://openalex.org/keywords/pubchem","display_name":"PubChem","score":0.4850282073020935},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.4829232394695282},{"id":"https://openalex.org/keywords/labeled-data","display_name":"Labeled data","score":0.455878883600235},{"id":"https://openalex.org/keywords/consistency","display_name":"Consistency (knowledge bases)","score":0.4209287166595459},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.33870017528533936},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.1434115171432495}],"concepts":[{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.7307544946670532},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6887528300285339},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6834650635719299},{"id":"https://openalex.org/C58973888","wikidata":"https://www.wikidata.org/wiki/Q1041418","display_name":"Semi-supervised learning","level":2,"score":0.6733257174491882},{"id":"https://openalex.org/C136389625","wikidata":"https://www.wikidata.org/wiki/Q334384","display_name":"Supervised learning","level":3,"score":0.5235863924026489},{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.4850282073020935},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.4829232394695282},{"id":"https://openalex.org/C2776145971","wikidata":"https://www.wikidata.org/wiki/Q30673951","display_name":"Labeled data","level":2,"score":0.455878883600235},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.4209287166595459},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.33870017528533936},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.1434115171432495},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"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":"D000069553","descriptor_name":"Supervised Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069553","descriptor_name":"Supervised Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069553","descriptor_name":"Supervised Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.0c00801","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00801","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:33140954","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33140954","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":[],"awards":[{"id":"https://openalex.org/G1758511527","display_name":null,"funder_award_id":"DGE-1906630","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G2401480377","display_name":null,"funder_award_id":"OAC-1828467","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G3384784355","display_name":null,"funder_award_id":"DGE-2039542","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G5641167023","display_name":null,"funder_award_id":"DMS-1737978","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6369728532","display_name":null,"funder_award_id":"OAC-1931541","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320309475","display_name":"Northwestern University","ror":"https://ror.org/000e0be47"},{"id":"https://openalex.org/F4320327708","display_name":"University of Texas at Dallas","ror":"https://ror.org/049emcs32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W1596717185","https://openalex.org/W1975147762","https://openalex.org/W1983320747","https://openalex.org/W1986240377","https://openalex.org/W2011578479","https://openalex.org/W2128889245","https://openalex.org/W2129018774","https://openalex.org/W2135442311","https://openalex.org/W2136504847","https://openalex.org/W2189911347","https://openalex.org/W2397757171","https://openalex.org/W2549139847","https://openalex.org/W2578240541","https://openalex.org/W2592691248","https://openalex.org/W2593855134","https://openalex.org/W2604296437","https://openalex.org/W2685808923","https://openalex.org/W2765793020","https://openalex.org/W2770164889","https://openalex.org/W2810408942","https://openalex.org/W2830440988","https://openalex.org/W2887101858","https://openalex.org/W2900694120","https://openalex.org/W2936173258","https://openalex.org/W2937307539","https://openalex.org/W2937343562","https://openalex.org/W2943865428","https://openalex.org/W2951970475","https://openalex.org/W2953128081","https://openalex.org/W2957050889","https://openalex.org/W2964159205","https://openalex.org/W2964271799","https://openalex.org/W2972433884","https://openalex.org/W2989700832","https://openalex.org/W2993466051","https://openalex.org/W2998571806","https://openalex.org/W3001197829","https://openalex.org/W3035682985","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W4312414840","https://openalex.org/W34092691","https://openalex.org/W2794908468","https://openalex.org/W4206276646","https://openalex.org/W2943467239","https://openalex.org/W1571801203","https://openalex.org/W101422005","https://openalex.org/W192740413","https://openalex.org/W4300902524","https://openalex.org/W3004135598"],"abstract_inverted_index":{"Semi-supervised":[0],"learning":[1,31,67,81,139,147],"has":[2,32],"proved":[3],"its":[4,27],"efficacy":[5],"in":[6,37,169],"utilizing":[7],"extensive":[8],"unlabeled":[9],"data":[10,21,106,114,173],"to":[11,34,89],"alleviate":[12],"the":[13,38,93,111,118,136],"use":[14,104,120],"of":[15,19,40,45,59,95,98,105,110,121,144,159,181],"a":[16,77,142,156,170,177],"large":[17],"amount":[18],"supervised":[20],"and":[22,47,52,71,117],"improve":[23],"model":[24],"performance.":[25],"Despite":[26],"tremendous":[28],"potential,":[29],"semi-supervised":[30,66,80,146],"yet":[33],"be":[35],"implemented":[36],"field":[39],"drug":[41,112],"discovery.":[42],"Empirical":[43],"testing":[44],"drugs":[46,60,84,168],"their":[48,62,99],"classification":[49],"is":[50],"costly":[51],"time-consuming.":[53],"In":[54,149],"contrast,":[55],"predicting":[56],"therapeutic":[57,90],"applications":[58],"from":[61],"structural":[63,100],"formulas":[64],"using":[65],"would":[68],"reduce":[69],"costs":[70],"time":[72],"significantly.":[73],"Herein,":[74],"we":[75],"employ":[76],"new":[78],"multicontrastive-based":[79],"algorithm-MultiCon-for":[82],"classifying":[83],"into":[85],"12":[86],"categories,":[87],"according":[88],"applications,":[91],"on":[92],"basis":[94],"image":[96,113],"analyses":[97],"formulas.":[101],"By":[102],"rational":[103],"balancing,":[107],"online":[108],"augmentations":[109],"during":[115],"training,":[116],"combined":[119],"multicontrastive":[122],"loss":[123],"with":[124,135,155,164],"consistency":[125],"regularization,":[126],"MultiCon":[127,175],"achieves":[128],"better":[129],"class":[130,178],"prediction":[131,179],"accuracies":[132],"when":[133],"compared":[134],"state-of-the-art":[137],"machine":[138],"methods":[140],"across":[141],"variety":[143],"existing":[145],"benchmarks.":[148],"particular,":[150],"it":[151],"performs":[152],"exceptionally":[153],"well":[154],"limited":[157],"number":[158],"labeled":[160,167],"examples.":[161],"For":[162],"instance,":[163],"just":[165],"5000":[166],"PubChem":[171],"(D<sub>3</sub>)":[172],"set,":[174],"achieved":[176],"accuracy":[180],"97.74%.":[182]},"counts_by_year":[{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":5}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}