{"id":"https://openalex.org/W2802536107","doi":"https://doi.org/10.1021/acs.jcim.7b00729","title":"Modeling Kinase Inhibition Using Highly Confident Data Sets","display_name":"Modeling Kinase Inhibition Using Highly Confident Data Sets","publication_year":2018,"publication_date":"2018-04-30","ids":{"openalex":"https://openalex.org/W2802536107","doi":"https://doi.org/10.1021/acs.jcim.7b00729","mag":"2802536107"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00729","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00729","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"],"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/A5001136257","display_name":"Sorin Avram","orcid":"https://orcid.org/0000-0002-4816-7446"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":true,"raw_author_name":"Sorin Avram","raw_affiliation_strings":["Department of Computational Chemistry, Institute of Chemistry Timi\u015foara of Romanian Academy, 24 Mihai Viteazu Avenue, 300223-Timi\u015foara, Romania"],"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, Institute of Chemistry Timi\u015foara of Romanian Academy, 24 Mihai Viteazu Avenue, 300223-Timi\u015foara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072997237","display_name":"Alina Bora","orcid":"https://orcid.org/0000-0002-8526-7024"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Alina Bora","raw_affiliation_strings":["Department of Computational Chemistry, Institute of Chemistry Timi\u015foara of Romanian Academy, 24 Mihai Viteazu Avenue, 300223-Timi\u015foara, Romania"],"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, Institute of Chemistry Timi\u015foara of Romanian Academy, 24 Mihai Viteazu Avenue, 300223-Timi\u015foara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059842265","display_name":"Liliana Halip","orcid":"https://orcid.org/0000-0002-2600-0186"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Liliana Halip","raw_affiliation_strings":["Department of Computational Chemistry, Institute of Chemistry Timi\u015foara of Romanian Academy, 24 Mihai Viteazu Avenue, 300223-Timi\u015foara, Romania"],"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, Institute of Chemistry Timi\u015foara of Romanian Academy, 24 Mihai Viteazu Avenue, 300223-Timi\u015foara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5023930270","display_name":"Ramona Curp\u0103n","orcid":"https://orcid.org/0000-0003-0268-7291"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":true,"raw_author_name":"Ramona Curp\u0103n","raw_affiliation_strings":["Department of Computational Chemistry, Institute of Chemistry Timi\u015foara of Romanian Academy, 24 Mihai Viteazu Avenue, 300223-Timi\u015foara, Romania"],"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, Institute of Chemistry Timi\u015foara of Romanian Academy, 24 Mihai Viteazu Avenue, 300223-Timi\u015foara, Romania","institution_ids":["https://openalex.org/I58077936"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5001136257","https://openalex.org/A5023930270"],"corresponding_institution_ids":["https://openalex.org/I58077936"],"apc_list":null,"apc_paid":null,"fwci":1.6851,"has_fulltext":false,"cited_by_count":22,"citation_normalized_percentile":{"value":0.85767445,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"58","issue":"5","first_page":"957","last_page":"967"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9908999800682068,"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/T11533","display_name":"Melanoma and MAPK Pathways","score":0.9765999913215637,"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/computer-science","display_name":"Computer science","score":0.44877350330352783},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.43125855922698975},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3752625584602356},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2193463146686554}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.44877350330352783},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.43125855922698975},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3752625584602356},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2193463146686554}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.jcim.7b00729","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00729","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"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.550000011920929,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G3928414013","display_name":null,"funder_award_id":"1.2.4/2017","funder_id":"https://openalex.org/F4320323899","funder_display_name":"Academia Rom\u00e2na"},{"id":"https://openalex.org/G7895379507","display_name":null,"funder_award_id":"PN-II-RU-TE-2014-4-0422","funder_id":"https://openalex.org/F4320323983","funder_display_name":"Unitatea Executiva pentru Finantarea Invatamantului Superior, a Cercetarii, Dezvoltarii si Inovarii"}],"funders":[{"id":"https://openalex.org/F4320323899","display_name":"Academia Rom\u00e2na","ror":"https://ror.org/0561n6946"},{"id":"https://openalex.org/F4320323983","display_name":"Unitatea Executiva pentru Finantarea Invatamantului Superior, a Cercetarii, Dezvoltarii si Inovarii","ror":"https://ror.org/01q7jq182"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W959778778","https://openalex.org/W1563650227","https://openalex.org/W1973483050","https://openalex.org/W1975875968","https://openalex.org/W1988037271","https://openalex.org/W1990451437","https://openalex.org/W1994447976","https://openalex.org/W2002362019","https://openalex.org/W2008544906","https://openalex.org/W2015063580","https://openalex.org/W2016712107","https://openalex.org/W2022609682","https://openalex.org/W2030205108","https://openalex.org/W2039526577","https://openalex.org/W2040243995","https://openalex.org/W2042110087","https://openalex.org/W2046822015","https://openalex.org/W2052900268","https://openalex.org/W2053717624","https://openalex.org/W2061110846","https://openalex.org/W2061937956","https://openalex.org/W2064264167","https://openalex.org/W2069650870","https://openalex.org/W2071693306","https://openalex.org/W2077004593","https://openalex.org/W2079119384","https://openalex.org/W2085818550","https://openalex.org/W2112912103","https://openalex.org/W2139163604","https://openalex.org/W2146680390","https://openalex.org/W2153609134","https://openalex.org/W2157825442","https://openalex.org/W2171833157","https://openalex.org/W2228999631","https://openalex.org/W2305293558","https://openalex.org/W2318546857","https://openalex.org/W2340782621","https://openalex.org/W2501602017","https://openalex.org/W2556014018","https://openalex.org/W2558999090","https://openalex.org/W2560126909","https://openalex.org/W2603185655","https://openalex.org/W2744372307","https://openalex.org/W2755026528","https://openalex.org/W3137516962","https://openalex.org/W4233334497","https://openalex.org/W4246090800"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487","https://openalex.org/W1986764834"],"abstract_inverted_index":{"Protein":[0],"kinases":[1,137,196,244,278],"form":[2],"a":[3,24,218],"consistent":[4],"class":[5],"of":[6,20,27,53,71,96,118,135,145,162,243,273,287],"promising":[7],"drug":[8],"targets,":[9],"and":[10,50,67,91,111,153,171,178,199,222,282],"several":[11],"efforts":[12],"have":[13],"been":[14],"made":[15],"to":[16,65,191,279],"predict":[17],"the":[18,28,69,88,93,115,119,122,133,186,214,231,240,245,251,260,271,285],"activities":[19,134],"small":[21],"molecules":[22,120],"against":[23,121],"representative":[25],"part":[26],"kinome.":[29],"This":[30],"study":[31],"continues":[32],"our":[33],"previous":[34],"work":[35],"(Bora,":[36],"A.;":[37],"Avram,":[38,44],"S.;":[39],"Ciucanu,":[40],"I.;":[41],"Raica,":[42],"M.;":[43],"S.":[45],"Predictive":[46],"Models":[47],"for":[48,125,239,276],"Fast":[49],"Effective":[51],"Profiling":[52],"Kinase":[54],"Inhibitors.":[55],"J.":[56],"Chem.":[57],"Inf.":[58],"Model.":[59],"2016,":[60],"56,":[61],"895\u2212905;":[62],"www.chembioinf.ro)":[63],"aiming":[64],"build":[66],"measure":[68],"performance":[70,144,247],"ligand-based":[72],"kinase":[73],"inhibitor":[74,274],"prediction":[75],"models.":[76,254],"Here":[77],"we":[78,131,212],"analyzed":[79],"kinase\u2013inhibitor":[80],"pairs":[81],"with":[82,250,265,290],"multiple":[83],"activity":[84,141],"points":[85],"extracted":[86],"from":[87],"ChEMBL":[89],"database":[90],"identified":[92],"main":[94],"sources":[95],"inconsistency.":[97],"Our":[98],"results":[99],"indicate":[100],"that":[101,185,200,224],"lower":[102],"IC50":[103],"values":[104],"are":[105,158,257],"usually":[106],"less":[107],"affected":[108],"by":[109,160,230],"errors":[110],"reflect":[112],"more":[113,261],"accurately":[114],"structure\u2013activity":[116,127],"relationship":[117,128],"target,":[123],"ideally":[124],"quantitative":[126],"studies.":[129],"Further,":[130],"modeled":[132],"104":[136],"using":[138,174],"unbiased":[139],"target-specific":[140],"points.":[142],"The":[143,267],"predictors":[146,275],"built":[147],"on":[148,194],"extended":[149],"connectivity":[150],"fingerprints":[151,156],"(ECFP4)":[152],"two-dimensional":[154],"pharmacophore":[155],"(PFPs)":[157],"compared":[159,249,264],"means":[161],"tolerance":[163],"intervals":[164],"(TIs)":[165],"(95%/95%)":[166],"in":[167,197,206,226,259],"virtual":[168],"screening":[169],"(VS)":[170],"classification":[172],"tasks":[173],"external":[175],"random":[176],"(RandSets)":[177],"diversity-based":[179],"(DivSets)":[180],"test":[181],"sets.":[182],"We":[183],"found":[184],"two":[187,215],"encodings":[188,216],"perform":[189,203],"superior":[190],"each":[192],"other":[193],"different":[195],"VS":[198,227,281],"PFP":[201],"models":[202],"consistently":[204],"better":[205],"classifying":[207],"actives":[208],"(higher":[209],"sensitivity).":[210],"Next,":[211],"combined":[213],"into":[217],"single":[219],"one":[220],"(PFPECFP)":[221],"demonstrated":[223],"especially":[225],"(as":[228],"indicated":[229],"exponential":[232],"receiver":[233],"operating":[234],"curve":[235],"enrichment":[236],"metric":[237],"(eROCE)),":[238],"vast":[241],"majority":[242],"model":[246],"increased":[248],"individual":[252,277],"fingerprint":[253],"These":[255],"findings":[256],"highlighted":[258],"challenging":[262],"DivSets":[263],"RandSets.":[266],"current":[268],"paper":[269],"explores":[270],"boundaries":[272],"enhance":[280],"ultimately":[283],"aid":[284],"discovery":[286],"novel":[288],"compounds":[289],"desirable":[291],"polypharmacology.":[292]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1}],"updated_date":"2026-03-05T09:29:38.588285","created_date":"2018-05-17T00:00:00"}