{"id":"https://openalex.org/W2589279470","doi":"https://doi.org/10.1021/acs.jcim.6b00737","title":"Multi-Assay-Based Compound Prioritization via Assistance Utilization: A Machine Learning Framework","display_name":"Multi-Assay-Based Compound Prioritization via Assistance Utilization: A Machine Learning Framework","publication_year":2017,"publication_date":"2017-02-24","ids":{"openalex":"https://openalex.org/W2589279470","doi":"https://doi.org/10.1021/acs.jcim.6b00737","mag":"2589279470","pmid":"https://pubmed.ncbi.nlm.nih.gov/28234477"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00737","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00737","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/A5054756309","display_name":"Junfeng Liu","orcid":"https://orcid.org/0000-0001-5772-7372"},"institutions":[{"id":"https://openalex.org/I55769427","display_name":"Indiana University \u2013 Purdue University Indianapolis","ror":"https://ror.org/05gxnyn08","country_code":"US","type":"education","lineage":["https://openalex.org/I55769427","https://openalex.org/I592451"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Junfeng Liu","raw_affiliation_strings":["Indiana University-Purdue University, Indianapolis, 723 West Michigan St., SL 280, Indianapolis, Indiana 46202, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indiana University-Purdue University, Indianapolis, 723 West Michigan St., SL 280, Indianapolis, Indiana 46202, United States","institution_ids":["https://openalex.org/I55769427"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028997621","display_name":"Xia Ning","orcid":"https://orcid.org/0000-0002-6842-1165"},"institutions":[{"id":"https://openalex.org/I4394709130","display_name":"Indiana University School of Medicine","ror":"https://ror.org/02ets8c94","country_code":null,"type":"education","lineage":["https://openalex.org/I4394709130","https://openalex.org/I592451"]},{"id":"https://openalex.org/I55769427","display_name":"Indiana University \u2013 Purdue University Indianapolis","ror":"https://ror.org/05gxnyn08","country_code":"US","type":"education","lineage":["https://openalex.org/I55769427","https://openalex.org/I592451"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Xia Ning","raw_affiliation_strings":["Center for Computational Biology and Bioinformatics, Indiana University School of Medicine, 410 West 10th St., HITS 5000, Indianapolis, Indiana 46202, United States","Indiana University-Purdue University, Indianapolis, 723 West Michigan St., SL 280, Indianapolis, Indiana 46202, United States"],"raw_orcid":"https://orcid.org/0000-0002-6842-1165","affiliations":[{"raw_affiliation_string":"Center for Computational Biology and Bioinformatics, Indiana University School of Medicine, 410 West 10th St., HITS 5000, Indianapolis, Indiana 46202, United States","institution_ids":["https://openalex.org/I4394709130","https://openalex.org/I55769427"]},{"raw_affiliation_string":"Indiana University-Purdue University, Indianapolis, 723 West Michigan St., SL 280, Indianapolis, Indiana 46202, United States","institution_ids":["https://openalex.org/I55769427"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5028997621"],"corresponding_institution_ids":["https://openalex.org/I4394709130","https://openalex.org/I55769427"],"apc_list":null,"apc_paid":null,"fwci":2.1254,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.88293904,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"57","issue":"3","first_page":"484","last_page":"498"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9721999764442444,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9617000222206116,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/ranking","display_name":"Ranking (information retrieval)","score":0.8217538595199585},{"id":"https://openalex.org/keywords/leverage","display_name":"Leverage (statistics)","score":0.8170888423919678},{"id":"https://openalex.org/keywords/prioritization","display_name":"Prioritization","score":0.7794299125671387},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6560211181640625},{"id":"https://openalex.org/keywords/scarcity","display_name":"Scarcity","score":0.5741457343101501},{"id":"https://openalex.org/keywords/bioassay","display_name":"Bioassay","score":0.5267457365989685},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5194434523582458},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.5038227438926697},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.4600818455219269},{"id":"https://openalex.org/keywords/suite","display_name":"Suite","score":0.4453841745853424},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.38714125752449036},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.36124569177627563},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.3397057056427002},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.32351911067962646},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.16855105757713318},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1513250768184662},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12201419472694397},{"id":"https://openalex.org/keywords/management-science","display_name":"Management science","score":0.11672890186309814}],"concepts":[{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.8217538595199585},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.8170888423919678},{"id":"https://openalex.org/C2777615720","wikidata":"https://www.wikidata.org/wiki/Q11888847","display_name":"Prioritization","level":2,"score":0.7794299125671387},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6560211181640625},{"id":"https://openalex.org/C109747225","wikidata":"https://www.wikidata.org/wiki/Q815758","display_name":"Scarcity","level":2,"score":0.5741457343101501},{"id":"https://openalex.org/C104488531","wikidata":"https://www.wikidata.org/wiki/Q864212","display_name":"Bioassay","level":2,"score":0.5267457365989685},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5194434523582458},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5038227438926697},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.4600818455219269},{"id":"https://openalex.org/C79581498","wikidata":"https://www.wikidata.org/wiki/Q1367530","display_name":"Suite","level":2,"score":0.4453841745853424},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.38714125752449036},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.36124569177627563},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3397057056427002},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.32351911067962646},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.16855105757713318},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1513250768184662},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12201419472694397},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.11672890186309814},{"id":"https://openalex.org/C166957645","wikidata":"https://www.wikidata.org/wiki/Q23498","display_name":"Archaeology","level":1,"score":0.0},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.0},{"id":"https://openalex.org/C175444787","wikidata":"https://www.wikidata.org/wiki/Q39072","display_name":"Microeconomics","level":1,"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/C95457728","wikidata":"https://www.wikidata.org/wiki/Q309","display_name":"History","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001681","descriptor_name":"Biological Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001681","descriptor_name":"Biological Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001681","descriptor_name":"Biological Assay","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":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6b00737","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00737","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:28234477","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28234477","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":[{"display_name":"Partnerships for the goals","id":"https://metadata.un.org/sdg/17","score":0.5099999904632568}],"awards":[{"id":"https://openalex.org/G2910741894","display_name":null,"funder_award_id":"IIS-1566219","funder_id":"https://openalex.org/F4320337389","funder_display_name":"Division of Information and Intelligent Systems"},{"id":"https://openalex.org/G6425394378","display_name":null,"funder_award_id":"IIS-1622526","funder_id":"https://openalex.org/F4320337389","funder_display_name":"Division of Information and Intelligent Systems"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320337389","display_name":"Division of Information and Intelligent Systems","ror":"https://ror.org/053a2cp42"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W107868909","https://openalex.org/W1479807131","https://openalex.org/W1506806321","https://openalex.org/W1550469973","https://openalex.org/W1985320283","https://openalex.org/W1991848280","https://openalex.org/W2001515828","https://openalex.org/W2005361085","https://openalex.org/W2006286139","https://openalex.org/W2007953805","https://openalex.org/W2017398555","https://openalex.org/W2021630848","https://openalex.org/W2024224430","https://openalex.org/W2047221353","https://openalex.org/W2049454409","https://openalex.org/W2049639992","https://openalex.org/W2059274030","https://openalex.org/W2060851522","https://openalex.org/W2064176611","https://openalex.org/W2069870183","https://openalex.org/W2081123119","https://openalex.org/W2085074871","https://openalex.org/W2087064593","https://openalex.org/W2096729078","https://openalex.org/W2100672820","https://openalex.org/W2108862644","https://openalex.org/W2111233787","https://openalex.org/W2115629999","https://openalex.org/W2116528443","https://openalex.org/W2118146791","https://openalex.org/W2121175754","https://openalex.org/W2128877075","https://openalex.org/W2129925362","https://openalex.org/W2133724446","https://openalex.org/W2137084389","https://openalex.org/W2138100045","https://openalex.org/W2143482176","https://openalex.org/W2148972970","https://openalex.org/W2154951630","https://openalex.org/W2161723275","https://openalex.org/W2163204906","https://openalex.org/W2163646378","https://openalex.org/W2165618135","https://openalex.org/W2177508090","https://openalex.org/W2196714401","https://openalex.org/W2215877771","https://openalex.org/W2269633632","https://openalex.org/W2303940770","https://openalex.org/W2321929586","https://openalex.org/W2419105462","https://openalex.org/W2498963095","https://openalex.org/W2513408092","https://openalex.org/W4239087097","https://openalex.org/W4312943126"],"related_works":["https://openalex.org/W2073076114","https://openalex.org/W2368899332","https://openalex.org/W2117132430","https://openalex.org/W2188407313","https://openalex.org/W2040231334","https://openalex.org/W2186887461","https://openalex.org/W1994068286","https://openalex.org/W1709688772","https://openalex.org/W2378445856","https://openalex.org/W381367864"],"abstract_inverted_index":{"Effective":[0],"prioritization":[1,29],"of":[2,54,80,91,139,163],"chemical":[3],"compounds":[4,106],"that":[5,38],"show":[6],"promising":[7,70],"bioactivities":[8],"from":[9],"compound":[10,28,146],"screenings":[11,60],"represents":[12],"a":[13,64,137],"first":[14],"critical":[15],"step":[16],"toward":[17],"identifying":[18,101],"successful":[19],"drug":[20],"candidates.":[21],"Current":[22],"development":[23],"on":[24,33,156],"computational":[25],"approaches":[26],"for":[27],"is":[30,98],"largely":[31],"focused":[32],"devising":[34],"advanced":[35],"ranking":[36,89,95,115,158],"algorithms":[37],"better":[39],"learn":[40],"the":[41,52,59,78,113,119,125,157,161,164],"ordering":[42],"among":[43],"compounds.":[44,71],"However,":[45],"such":[46,85,110],"methodologies":[47],"are":[48,61],"fundamentally":[49],"limited":[50],"by":[51,100],"scarcity":[53,127],"available":[55],"data,":[56],"particularly":[57],"when":[58],"conducted":[62],"at":[63],"relatively":[65],"small":[66],"scale":[67],"over":[68,160],"known":[69],"Instead,":[72],"in":[73],"this":[74,133],"work,":[75],"we":[76,135],"explore":[77],"structures":[79,86],"bioassay":[81,141],"space":[82],"and":[83,104,108,122,144],"leverage":[84],"to":[87],"improve":[88],"performance":[90,159],"an":[92,152],"existing":[93,114],"strong":[94],"algorithm.":[96,116],"This":[97],"done":[99],"assistance":[102,105,111,120,123,140,145],"bioassays":[103,121],"intelligently":[107],"leveraging":[109,118],"within":[112],"By":[117],"compounds,":[124],"data":[126],"can":[128],"be":[129],"properly":[130],"compromised.":[131],"Along":[132],"line,":[134],"develop":[136],"suite":[138],"selection":[142,147],"methods":[143],"methods.":[148],"Our":[149],"experiments":[150],"demonstrate":[151],"overall":[153],"8.34%":[154],"improvement":[155],"state":[162],"art.":[165]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}