{"id":"https://openalex.org/W2566440510","doi":"https://doi.org/10.1093/bioinformatics/btw713","title":"Predict drug permeability to blood\u2013brain-barrier from clinical phenotypes: drug side effects and drug indications","display_name":"Predict drug permeability to blood\u2013brain-barrier from clinical phenotypes: drug side effects and drug indications","publication_year":2016,"publication_date":"2016-11-19","ids":{"openalex":"https://openalex.org/W2566440510","doi":"https://doi.org/10.1093/bioinformatics/btw713","mag":"2566440510"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btw713","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btw713","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/33/6/901/25147897/btw713.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://academic.oup.com/bioinformatics/article-pdf/33/6/901/25147897/btw713.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100634508","display_name":"Zhen Gao","orcid":"https://orcid.org/0000-0003-3461-1910"},"institutions":[{"id":"https://openalex.org/I58956616","display_name":"Case Western Reserve University","ror":"https://ror.org/051fd9666","country_code":"US","type":"education","lineage":["https://openalex.org/I58956616"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zhen Gao","raw_affiliation_strings":["Department of Epidemiology and Biostatistics, Case Western Reserve University, Cleveland, OH, USA"],"affiliations":[{"raw_affiliation_string":"Department of Epidemiology and Biostatistics, Case Western Reserve University, Cleveland, OH, USA","institution_ids":["https://openalex.org/I58956616"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100350462","display_name":"Yang Chen","orcid":"https://orcid.org/0000-0002-9516-8134"},"institutions":[{"id":"https://openalex.org/I58956616","display_name":"Case Western Reserve University","ror":"https://ror.org/051fd9666","country_code":"US","type":"education","lineage":["https://openalex.org/I58956616"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yang Chen","raw_affiliation_strings":["Department of Epidemiology and Biostatistics, Case Western Reserve University, Cleveland, OH, USA"],"affiliations":[{"raw_affiliation_string":"Department of Epidemiology and Biostatistics, Case Western Reserve University, Cleveland, OH, USA","institution_ids":["https://openalex.org/I58956616"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110658031","display_name":"Xiaoshu Cai","orcid":null},"institutions":[{"id":"https://openalex.org/I58956616","display_name":"Case Western Reserve University","ror":"https://ror.org/051fd9666","country_code":"US","type":"education","lineage":["https://openalex.org/I58956616"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xiaoshu Cai","raw_affiliation_strings":["Department of Electrical Engineering and Computer Science, Case Western Reserve University, Cleveland, OH, USA"],"affiliations":[{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science, Case Western Reserve University, Cleveland, OH, USA","institution_ids":["https://openalex.org/I58956616"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5050134236","display_name":"Rong Xu","orcid":"https://orcid.org/0000-0003-3127-4795"},"institutions":[{"id":"https://openalex.org/I58956616","display_name":"Case Western Reserve University","ror":"https://ror.org/051fd9666","country_code":"US","type":"education","lineage":["https://openalex.org/I58956616"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Rong Xu","raw_affiliation_strings":["Department of Epidemiology and Biostatistics, Case Western Reserve University, Cleveland, OH, USA"],"affiliations":[{"raw_affiliation_string":"Department of Epidemiology and Biostatistics, Case Western Reserve University, Cleveland, OH, USA","institution_ids":["https://openalex.org/I58956616"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5050134236"],"corresponding_institution_ids":["https://openalex.org/I58956616"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":null,"fwci":5.0319,"has_fulltext":false,"cited_by_count":96,"citation_normalized_percentile":{"value":0.95630242,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"33","issue":"6","first_page":"901","last_page":"908"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9986000061035156,"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":0.9986000061035156,"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/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9973999857902527,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9934999942779541,"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/drug","display_name":"Drug","score":0.6978541016578674},{"id":"https://openalex.org/keywords/blood\u2013brain-barrier","display_name":"Blood\u2013brain barrier","score":0.5571625828742981},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.4827515482902527},{"id":"https://openalex.org/keywords/permeability","display_name":"Permeability (electromagnetism)","score":0.4792449474334717},{"id":"https://openalex.org/keywords/pharmacokinetics","display_name":"Pharmacokinetics","score":0.42614132165908813},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.4012265205383301},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.32881349325180054},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2793578505516052},{"id":"https://openalex.org/keywords/internal-medicine","display_name":"Internal medicine","score":0.20396089553833008},{"id":"https://openalex.org/keywords/central-nervous-system","display_name":"Central nervous system","score":0.1747875213623047}],"concepts":[{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.6978541016578674},{"id":"https://openalex.org/C2778402981","wikidata":"https://www.wikidata.org/wiki/Q221694","display_name":"Blood\u2013brain barrier","level":3,"score":0.5571625828742981},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.4827515482902527},{"id":"https://openalex.org/C120882062","wikidata":"https://www.wikidata.org/wiki/Q28352","display_name":"Permeability (electromagnetism)","level":3,"score":0.4792449474334717},{"id":"https://openalex.org/C112705442","wikidata":"https://www.wikidata.org/wiki/Q323936","display_name":"Pharmacokinetics","level":2,"score":0.42614132165908813},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.4012265205383301},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.32881349325180054},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2793578505516052},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.20396089553833008},{"id":"https://openalex.org/C529278444","wikidata":"https://www.wikidata.org/wiki/Q47273","display_name":"Central nervous system","level":2,"score":0.1747875213623047},{"id":"https://openalex.org/C41625074","wikidata":"https://www.wikidata.org/wiki/Q176088","display_name":"Membrane","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1093/bioinformatics/btw713","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btw713","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/33/6/901/25147897/btw713.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:4775851","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5860495","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bioinformatics/btw713","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btw713","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/33/6/901/25147897/btw713.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.5299999713897705}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2566440510.pdf","grobid_xml":"https://content.openalex.org/works/W2566440510.grobid-xml"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W204460355","https://openalex.org/W1012066357","https://openalex.org/W1503491996","https://openalex.org/W1570448133","https://openalex.org/W1684043645","https://openalex.org/W1899213880","https://openalex.org/W1923565292","https://openalex.org/W1925517254","https://openalex.org/W1965600418","https://openalex.org/W1966720603","https://openalex.org/W1971513938","https://openalex.org/W1972774637","https://openalex.org/W1974476489","https://openalex.org/W1976910291","https://openalex.org/W1984647595","https://openalex.org/W1987202142","https://openalex.org/W1990689226","https://openalex.org/W1992907077","https://openalex.org/W1996950868","https://openalex.org/W1997493369","https://openalex.org/W2000702965","https://openalex.org/W2000744536","https://openalex.org/W2002310136","https://openalex.org/W2007070530","https://openalex.org/W2008357186","https://openalex.org/W2013131251","https://openalex.org/W2014858249","https://openalex.org/W2016189592","https://openalex.org/W2018518196","https://openalex.org/W2025322009","https://openalex.org/W2031351528","https://openalex.org/W2036520094","https://openalex.org/W2040972896","https://openalex.org/W2044835905","https://openalex.org/W2046881237","https://openalex.org/W2049334526","https://openalex.org/W2054406104","https://openalex.org/W2060259273","https://openalex.org/W2074582913","https://openalex.org/W2087908817","https://openalex.org/W2101099825","https://openalex.org/W2102197505","https://openalex.org/W2116107387","https://openalex.org/W2118309500","https://openalex.org/W2125218014","https://openalex.org/W2125411036","https://openalex.org/W2126305917","https://openalex.org/W2129865555","https://openalex.org/W2133753630","https://openalex.org/W2133990480","https://openalex.org/W2145578524","https://openalex.org/W2149023901","https://openalex.org/W2162592548","https://openalex.org/W2164641162","https://openalex.org/W2166269667","https://openalex.org/W2237949895","https://openalex.org/W2286410651","https://openalex.org/W2461750986","https://openalex.org/W2507921441","https://openalex.org/W2509092578","https://openalex.org/W4232733723","https://openalex.org/W4312960235","https://openalex.org/W6608224266","https://openalex.org/W6639850997","https://openalex.org/W6681437517","https://openalex.org/W6690116742"],"related_works":["https://openalex.org/W2352350815","https://openalex.org/W2991030316","https://openalex.org/W2908757458","https://openalex.org/W2887865523","https://openalex.org/W2594910449","https://openalex.org/W4364376666","https://openalex.org/W2960553615","https://openalex.org/W3043458966","https://openalex.org/W2162491061","https://openalex.org/W1969203961"],"abstract_inverted_index":{"Abstract":[0],"Motivation":[1],"Blood\u2013Brain-Barrier":[2],"(BBB)":[3],"is":[4,23],"a":[5,78,83,121],"rigorous":[6],"permeability":[7,20,36,75,89],"barrier":[8],"for":[9,246],"maintaining":[10],"homeostasis":[11],"of":[12,18,124,155,194],"Central":[13],"Nervous":[14],"System":[15],"(CNS).":[16],"Determination":[17],"compound\u2019s":[19],"to":[21,44,72,86,104,237],"BBB":[22,35,48,74,88,111],"prerequisite":[24],"in":[25,231],"CNS":[26,247],"drug":[27,34,56,91,98,248],"discovery.":[28],"Existing":[29],"computational":[30],"methods":[31],"usually":[32],"predict":[33,87],"from":[37,77,90],"chemical":[38,183,201],"structure":[39],"and":[40,59,81,97,108,130,135,140,152,159,185,227,252],"they":[41],"generally":[42],"apply":[43,103],"small":[45,106],"compounds":[46,107],"passing":[47],"through":[49,66,112],"passive":[50,116],"diffusion.":[51,117],"As":[52],"abundant":[53],"information":[54,256],"on":[55],"side":[57,95,138],"effects":[58,96,139],"indications":[60,141],"has":[61],"been":[62],"recorded":[63],"over":[64],"time":[65],"extensive":[67],"clinical":[68,92,186],"usage,":[69],"we":[70,145],"aim":[71],"explore":[73],"prediction":[76,226],"new":[79],"angle":[80],"introduce":[82],"novel":[84],"approach":[85,204],"phenotypes":[93,187],"(drug":[94],"indications).":[99],"This":[100],"method":[101],"can":[102],"both":[105,182],"macro-molecules":[109],"penetrating":[110],"various":[113],"mechanisms":[114],"besides":[115],"Results":[118],"We":[119,221],"composed":[120],"training":[122],"dataset":[123],"213":[125],"drugs":[126,230],"with":[127,149,165],"known":[128],"brain":[129],"blood":[131],"steady-state":[132],"concentrations":[133],"ratio":[134],"extracted":[136],"their":[137],"as":[142,243],"features.":[143],"Next,":[144],"trained":[146],"SVM":[147],"models":[148],"polynomial":[150],"kernel":[151],"obtained":[153],"accuracy":[154,173],"76.0%,":[156],"AUC":[157,176,209],"0.739,":[158],"F1":[160,178,213],"score":[161,179,214],"(macro":[162],"weighted)":[163],"0.760":[164],"Monte":[166],"Carlo":[167],"cross":[168],"validation.":[169],"The":[170],"independent":[171],"test":[172],"was":[174],"68.3%,":[175],"0.692,":[177],"0.676.":[180],"When":[181],"features":[184,195],"were":[188],"available,":[189],"combining":[190],"the":[191,235],"two":[192],"types":[193],"achieved":[196],"significantly":[197],"better":[198],"performance":[199],"than":[200],"feature":[202],"based":[203],"(accuracy":[205],"85.5%":[206],"versus":[207,211,216],"72.9%,":[208],"0.854":[210,215],"0.733,":[212],"0.725;":[217],"P":[218],"&amp;lt;":[219],"e\u221290).":[220],"also":[222],"conducted":[223],"de":[224],"novo":[225],"identified":[228],"110":[229],"SIDER":[232],"database":[233],"having":[234],"potential":[236],"penetrate":[238],"BBB,":[239],"which":[240],"could":[241],"serve":[242],"start":[244],"point":[245],"repositioning":[249],"research.":[250],"Availability":[251],"Implementation":[253],"https://github.com/bioinformatics-gao/CASE-BBB-prediction-Data":[254],"Supplementary":[255,257],"data":[258],"are":[259],"available":[260],"at":[261],"Bioinformatics":[262],"online.":[263]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":13},{"year":2024,"cited_by_count":13},{"year":2023,"cited_by_count":22},{"year":2022,"cited_by_count":12},{"year":2021,"cited_by_count":14},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":3}],"updated_date":"2026-04-18T07:56:08.524223","created_date":"2025-10-10T00:00:00"}
