{"id":"https://openalex.org/W2589331319","doi":"https://doi.org/10.1021/acs.jcim.6b00508","title":"Selective Fusion of Heterogeneous Classifiers for Predicting Substrates of Membrane Transporters","display_name":"Selective Fusion of Heterogeneous Classifiers for Predicting Substrates of Membrane Transporters","publication_year":2017,"publication_date":"2017-02-23","ids":{"openalex":"https://openalex.org/W2589331319","doi":"https://doi.org/10.1021/acs.jcim.6b00508","mag":"2589331319","pmid":"https://pubmed.ncbi.nlm.nih.gov/28228010"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00508","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00508","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/A5083502871","display_name":"Naeem Shaikh","orcid":"https://orcid.org/0000-0002-9903-8484"},"institutions":[{"id":"https://openalex.org/I4210146715","display_name":"National Institute of Pharmaceutical Education and Research","ror":"https://ror.org/040dgqr26","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210146715"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Naeem Shaikh","raw_affiliation_strings":["Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar, Mohali, Punjab-160062, India"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar, Mohali, Punjab-160062, India","institution_ids":["https://openalex.org/I4210146715"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002018692","display_name":"Mahesh C. Sharma","orcid":"https://orcid.org/0000-0003-3896-9426"},"institutions":[{"id":"https://openalex.org/I4210146715","display_name":"National Institute of Pharmaceutical Education and Research","ror":"https://ror.org/040dgqr26","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210146715"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Mahesh Sharma","raw_affiliation_strings":["Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar, Mohali, Punjab-160062, India"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar, Mohali, Punjab-160062, India","institution_ids":["https://openalex.org/I4210146715"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053019716","display_name":"Prabha Garg","orcid":"https://orcid.org/0000-0002-6922-4809"},"institutions":[{"id":"https://openalex.org/I4210146715","display_name":"National Institute of Pharmaceutical Education and Research","ror":"https://ror.org/040dgqr26","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210146715"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Prabha Garg","raw_affiliation_strings":["Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar, Mohali, Punjab-160062, India"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar, Mohali, Punjab-160062, India","institution_ids":["https://openalex.org/I4210146715"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5083502871"],"corresponding_institution_ids":["https://openalex.org/I4210146715"],"apc_list":null,"apc_paid":null,"fwci":1.2641,"has_fulltext":false,"cited_by_count":35,"citation_normalized_percentile":{"value":0.80929005,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"57","issue":"3","first_page":"594","last_page":"607"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.991599977016449,"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/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9850000143051147,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/transporter","display_name":"Transporter","score":0.8715437650680542},{"id":"https://openalex.org/keywords/abcg2","display_name":"Abcg2","score":0.8171440958976746},{"id":"https://openalex.org/keywords/efflux","display_name":"Efflux","score":0.5604258179664612},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.48464828729629517},{"id":"https://openalex.org/keywords/multidrug-resistance-associated-proteins","display_name":"Multidrug Resistance-Associated Proteins","score":0.46549901366233826},{"id":"https://openalex.org/keywords/p-glycoprotein","display_name":"P-glycoprotein","score":0.4636939764022827},{"id":"https://openalex.org/keywords/organic-anion-transporter-1","display_name":"Organic anion transporter 1","score":0.4617609679698944},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4478154182434082},{"id":"https://openalex.org/keywords/atp-binding-cassette-transporter","display_name":"ATP-binding cassette transporter","score":0.38836565613746643},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.37689879536628723},{"id":"https://openalex.org/keywords/multiple-drug-resistance","display_name":"Multiple drug resistance","score":0.3553011417388916},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2939912676811218},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.06551086902618408}],"concepts":[{"id":"https://openalex.org/C149011108","wikidata":"https://www.wikidata.org/wiki/Q652985","display_name":"Transporter","level":3,"score":0.8715437650680542},{"id":"https://openalex.org/C512196","wikidata":"https://www.wikidata.org/wiki/Q4650095","display_name":"Abcg2","level":5,"score":0.8171440958976746},{"id":"https://openalex.org/C200082930","wikidata":"https://www.wikidata.org/wiki/Q22327148","display_name":"Efflux","level":2,"score":0.5604258179664612},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.48464828729629517},{"id":"https://openalex.org/C2910769707","wikidata":"https://www.wikidata.org/wiki/Q643839","display_name":"Multidrug Resistance-Associated Proteins","level":5,"score":0.46549901366233826},{"id":"https://openalex.org/C2778707650","wikidata":"https://www.wikidata.org/wiki/Q412902","display_name":"P-glycoprotein","level":4,"score":0.4636939764022827},{"id":"https://openalex.org/C123584848","wikidata":"https://www.wikidata.org/wiki/Q18034026","display_name":"Organic anion transporter 1","level":4,"score":0.4617609679698944},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4478154182434082},{"id":"https://openalex.org/C44312359","wikidata":"https://www.wikidata.org/wiki/Q286958","display_name":"ATP-binding cassette transporter","level":4,"score":0.38836565613746643},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.37689879536628723},{"id":"https://openalex.org/C133936738","wikidata":"https://www.wikidata.org/wiki/Q643839","display_name":"Multiple drug resistance","level":3,"score":0.3553011417388916},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2939912676811218},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.06551086902618408},{"id":"https://openalex.org/C501593827","wikidata":"https://www.wikidata.org/wiki/Q12187","display_name":"Antibiotics","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D026901","descriptor_name":"Membrane Transport Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D026901","descriptor_name":"Membrane Transport Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D026901","descriptor_name":"Membrane Transport Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6b00508","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00508","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:28228010","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28228010","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":[{"score":0.8399999737739563,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W409057333","https://openalex.org/W1482348987","https://openalex.org/W1777073001","https://openalex.org/W1965410481","https://openalex.org/W1987820290","https://openalex.org/W1995376525","https://openalex.org/W1996630442","https://openalex.org/W2026778803","https://openalex.org/W2027255015","https://openalex.org/W2028441136","https://openalex.org/W2034081218","https://openalex.org/W2047985504","https://openalex.org/W2050847085","https://openalex.org/W2051096877","https://openalex.org/W2054406104","https://openalex.org/W2071649041","https://openalex.org/W2075692164","https://openalex.org/W2077767091","https://openalex.org/W2079197876","https://openalex.org/W2081213990","https://openalex.org/W2097453018","https://openalex.org/W2098118571","https://openalex.org/W2101234009","https://openalex.org/W2110869886","https://openalex.org/W2123590349","https://openalex.org/W2124616241","https://openalex.org/W2125066634","https://openalex.org/W2143645910","https://openalex.org/W2148365177","https://openalex.org/W2154415145","https://openalex.org/W2165232124","https://openalex.org/W2166592632","https://openalex.org/W2168480393","https://openalex.org/W2200017991","https://openalex.org/W2220807183","https://openalex.org/W2278874757","https://openalex.org/W2323196655","https://openalex.org/W2561631543","https://openalex.org/W2911964244","https://openalex.org/W2951634864","https://openalex.org/W4212883601","https://openalex.org/W4230674625","https://openalex.org/W4232478844"],"related_works":["https://openalex.org/W2027581309","https://openalex.org/W2081213990","https://openalex.org/W2029638992","https://openalex.org/W2088665283","https://openalex.org/W2174049160","https://openalex.org/W2048083250","https://openalex.org/W2977303957","https://openalex.org/W3011697047","https://openalex.org/W2730465429","https://openalex.org/W4396588831"],"abstract_inverted_index":{"Membrane":[0],"transporters":[1,20,54,74,88,191,215,274],"play":[2],"a":[3,13,22,240,249,276],"crucial":[4],"role":[5],"in":[6,12,207],"determining":[7,208],"fate":[8],"of":[9,18,49,145,157,168,174,187,196,233,248,272,275],"administered":[10],"drugs":[11],"biological":[14],"system.":[15],"Early":[16],"identification":[17],"plausible":[19],"for":[21,41,72,90,154,190,200,256,269],"drug":[23],"molecule":[24,250],"can":[25,265],"provide":[26],"insights":[27,280],"into":[28,45,281],"its":[29,252,282],"therapeutic,":[30],"pharmacokinetic,":[31],"and":[32,47,62,80,84,106,113,115,133,141,147,171,251],"toxicological":[33],"profiles.":[34],"In":[35],"the":[36,78,85,155,181,185,209,213,223,234,244,270],"present":[37],"study,":[38],"predictive":[39,159],"models":[40,163,236],"classifying":[42],"small":[43],"molecules":[44],"substrates":[46],"nonsubstrates":[48],"various":[50,214],"pharmaceutically":[51],"important":[52,206],"membrane":[53,273],"were":[55,75,152,164,216,228],"developed":[56,165,235],"using":[57],"quantitative":[58],"structure-activity":[59],"relationship":[60],"(QSAR)":[61],"proteochemometric":[63],"(PCM)":[64],"approaches.":[65],"For":[66],"this":[67,91,261],"purpose,":[68],"4575":[69],"substrate":[70,210,254],"interactions":[71],"these":[73,220],"collected":[76],"from":[77],"Metabolism":[79],"Transport":[81],"Database":[82],"(Metrabase)":[83],"literature.":[86],"The":[87,230],"selected":[89],"study":[92],"include":[93],"(i)":[94],"six":[95],"efflux":[96],"transporters,":[97,119],"viz.,":[98,120],"breast":[99],"cancer":[100],"resistance":[101,108],"protein":[102],"(BCRP/ABCG2),":[103],"P-glycoprotein":[104],"(P-gp/MDR1),":[105],"multidrug":[107],"proteins":[109],"(MRP1,":[110],"MRP2,":[111],"MRP3,":[112],"MRP4),":[114],"(ii)":[116],"seven":[117],"influx":[118],"organic":[121,134],"cation":[122],"transporter":[123,126,131],"(OCT1/SO22A1),":[124],"peptide":[125],"(PEPT1/SO15A1),":[127],"apical":[128],"sodium-bile":[129],"acid":[130],"(ASBT/NTCP2),":[132],"anion":[135],"transporting":[136],"peptides":[137],"(OATP1A2/SO1A2,":[138],"OATP1B/SO1B1,":[139],"OATP1B3/SO1B3,":[140],"OATP2B1/SO2B1).":[142],"Various":[143],"types":[144],"descriptors":[146],"machine":[148],"learning":[149],"methods":[150],"(classifiers)":[151],"evaluated":[153],"development":[156],"robust":[158],"models.":[160],"Additionally,":[161],"ensemble":[162],"by":[166,239],"bagging":[167],"homogeneous":[169],"classifiers":[170],"selective":[172],"fusion":[173],"heterogeneous":[175],"classifiers.":[176],"It":[177],"was":[178,237],"observed":[179],"that":[180],"latter":[182],"approach":[183],"improves":[184],"accuracy":[186],"substrate/nonsubstrate":[188],"prediction":[189,231,271],"(average":[192],"correct":[193],"classification":[194],"rate":[195],"more":[197],"than":[198],"0.80":[199],"external":[201],"validation).":[202],"Moreover,":[203],"structural":[204],"fragments":[205,221],"specificity":[211],"across":[212],"identified.":[217],"To":[218],"demonstrate":[219],"on":[222],"query":[224],"molecule,":[225],"contour":[226],"maps":[227],"generated.":[229],"efficacy":[232],"illustrated":[238],"good":[241],"correlation":[242],"between":[243],"reported":[245],"logBB":[246],"value":[247],"predicted":[253],"propensity":[255],"blood-brain":[257],"barrier":[258],"transporters.":[259],"Conclusively,":[260],"comprehensive":[262],"modeling":[263],"analysis":[264],"be":[266],"efficiently":[267],"employed":[268],"drug,":[277],"thereby":[278],"providing":[279],"pharmacological":[283],"profile.":[284]},"counts_by_year":[{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
