{"id":"https://openalex.org/W4396610000","doi":"https://doi.org/10.1021/acs.jcim.4c00433","title":"Breaking the Barriers: Machine-Learning-Based c-RASAR Approach for Accurate Blood\u2013Brain Barrier Permeability Prediction","display_name":"Breaking the Barriers: Machine-Learning-Based c-RASAR Approach for Accurate Blood\u2013Brain Barrier Permeability Prediction","publication_year":2024,"publication_date":"2024-05-03","ids":{"openalex":"https://openalex.org/W4396610000","doi":"https://doi.org/10.1021/acs.jcim.4c00433","pmid":"https://pubmed.ncbi.nlm.nih.gov/38700741"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00433","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00433","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/A5100656114","display_name":"Vinay Kumar","orcid":"https://orcid.org/0000-0002-6809-7633"},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vinay Kumar","raw_affiliation_strings":["Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India"],"affiliations":[{"raw_affiliation_string":"Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India","institution_ids":["https://openalex.org/I170979836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066162636","display_name":"Arkaprava Banerjee","orcid":"https://orcid.org/0000-0001-8468-0784"},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Arkaprava Banerjee","raw_affiliation_strings":["Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India"],"affiliations":[{"raw_affiliation_string":"Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India","institution_ids":["https://openalex.org/I170979836"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087029647","display_name":"Kunal Roy","orcid":"https://orcid.org/0000-0003-4486-8074"},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Kunal Roy","raw_affiliation_strings":["Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India"],"affiliations":[{"raw_affiliation_string":"Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India","institution_ids":["https://openalex.org/I170979836"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5087029647"],"corresponding_institution_ids":["https://openalex.org/I170979836"],"apc_list":null,"apc_paid":null,"fwci":13.6649,"has_fulltext":false,"cited_by_count":32,"citation_normalized_percentile":{"value":0.99290254,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"64","issue":"10","first_page":"4298","last_page":"4309"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10378","display_name":"Advanced MRI Techniques and Applications","score":0.9958000183105469,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"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/T10378","display_name":"Advanced MRI Techniques and Applications","score":0.9958000183105469,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"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/T12422","display_name":"Radiomics and Machine Learning in Medical Imaging","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"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/T10522","display_name":"Medical Imaging Techniques and Applications","score":0.9901999831199646,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"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/blood\u2013brain-barrier","display_name":"Blood\u2013brain barrier","score":0.7179566025733948},{"id":"https://openalex.org/keywords/permeability","display_name":"Permeability (electromagnetism)","score":0.521891176700592},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4071098566055298},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.37491855025291443},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.34331339597702026},{"id":"https://openalex.org/keywords/neuroscience","display_name":"Neuroscience","score":0.30376750230789185},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.27947771549224854},{"id":"https://openalex.org/keywords/central-nervous-system","display_name":"Central nervous system","score":0.11127269268035889},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.08712723851203918},{"id":"https://openalex.org/keywords/membrane","display_name":"Membrane","score":0.08550992608070374}],"concepts":[{"id":"https://openalex.org/C2778402981","wikidata":"https://www.wikidata.org/wiki/Q221694","display_name":"Blood\u2013brain barrier","level":3,"score":0.7179566025733948},{"id":"https://openalex.org/C120882062","wikidata":"https://www.wikidata.org/wiki/Q28352","display_name":"Permeability (electromagnetism)","level":3,"score":0.521891176700592},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4071098566055298},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.37491855025291443},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.34331339597702026},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.30376750230789185},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.27947771549224854},{"id":"https://openalex.org/C529278444","wikidata":"https://www.wikidata.org/wiki/Q47273","display_name":"Central nervous system","level":2,"score":0.11127269268035889},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08712723851203918},{"id":"https://openalex.org/C41625074","wikidata":"https://www.wikidata.org/wiki/Q176088","display_name":"Membrane","level":2,"score":0.08550992608070374}],"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":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":true},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016002","descriptor_name":"Discriminant Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016002","descriptor_name":"Discriminant Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016002","descriptor_name":"Discriminant Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016002","descriptor_name":"Discriminant Analysis","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":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c00433","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00433","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:38700741","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38700741","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":0.5099999904632568,"id":"https://metadata.un.org/sdg/13","display_name":"Climate action"}],"awards":[{"id":"https://openalex.org/G4247126283","display_name":null,"funder_award_id":"BMI/11(03)/2022","funder_id":"https://openalex.org/F4320320720","funder_display_name":"Indian Council of Medical Research"},{"id":"https://openalex.org/G4619329563","display_name":null,"funder_award_id":"2021-8243","funder_id":"https://openalex.org/F4320320720","funder_display_name":"Indian Council of Medical Research"},{"id":"https://openalex.org/G6316953911","display_name":null,"funder_award_id":"LSRB/01/15001/M/LSRB-394/SH&DD/2022","funder_id":"https://openalex.org/F4320331993","funder_display_name":"Life Sciences Research Board"}],"funders":[{"id":"https://openalex.org/F4320320720","display_name":"Indian Council of Medical Research","ror":"https://ror.org/0492wrx28"},{"id":"https://openalex.org/F4320321024","display_name":"Defence Research and Development Organisation","ror":"https://ror.org/05k37v296"},{"id":"https://openalex.org/F4320331993","display_name":"Life Sciences Research Board","ror":"https://ror.org/04meft248"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W1570329253","https://openalex.org/W2063484628","https://openalex.org/W2122111042","https://openalex.org/W2126305917","https://openalex.org/W2155632266","https://openalex.org/W2166269667","https://openalex.org/W2406943157","https://openalex.org/W2566440510","https://openalex.org/W2750651073","https://openalex.org/W2767891136","https://openalex.org/W2822962393","https://openalex.org/W2914870491","https://openalex.org/W2949937757","https://openalex.org/W2994728899","https://openalex.org/W3009773061","https://openalex.org/W3013784088","https://openalex.org/W3039815589","https://openalex.org/W3087722966","https://openalex.org/W3088606085","https://openalex.org/W3088615466","https://openalex.org/W3095522316","https://openalex.org/W3100915627","https://openalex.org/W3104682194","https://openalex.org/W3165037864","https://openalex.org/W3181285032","https://openalex.org/W3200607218","https://openalex.org/W3208039415","https://openalex.org/W3210111702","https://openalex.org/W4200146763","https://openalex.org/W4205984538","https://openalex.org/W4220819957","https://openalex.org/W4224862331","https://openalex.org/W4225311751","https://openalex.org/W4281658583","https://openalex.org/W4281773272","https://openalex.org/W4283704882","https://openalex.org/W4283776750","https://openalex.org/W4297141432","https://openalex.org/W4310332067","https://openalex.org/W4313816689","https://openalex.org/W4318815831","https://openalex.org/W4321788949","https://openalex.org/W4362735590","https://openalex.org/W4365505282","https://openalex.org/W4367317657","https://openalex.org/W4385850804","https://openalex.org/W4390401659","https://openalex.org/W4391226439","https://openalex.org/W4391537500"],"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":{"The":[0,55,188,257],"intricate":[1],"nature":[2],"of":[3,51,77,90,115,121,133,141,160,232,277,295],"the":[4,35,49,68,75,78,87,108,112,119,131,139,171,206,222,238,243,275,292],"blood-brain":[5],"barrier":[6],"(BBB)":[7],"poses":[8],"a":[9,122,158,229,263,287],"significant":[10],"challenge":[11],"in":[12,110,182,301],"predicting":[13,101,111,179,267],"drug":[14,25,142,282,302],"permeability,":[15],"which":[16],"is":[17,82,93],"crucial":[18,83],"for":[19,100,178,185,212,254,266,291],"assessing":[20,134],"central":[21],"nervous":[22],"system":[23],"(CNS)":[24],"efficacy":[26],"and":[27,64,137,166,228,304],"safety.":[28],"This":[29,125,270],"research":[30,92,271],"utilizes":[31],"an":[32,147],"innovative":[33],"approach,":[34],"classification":[36],"read-across":[37,63],"structure-activity":[38],"relationship":[39],"(c-RASAR)":[40],"framework,":[41],"that":[42,86],"leverages":[43],"machine":[44],"learning":[45],"(ML)":[46],"to":[47,70,84,95,106,129,236],"enhance":[48],"accuracy":[50,132],"BBB":[52,102,113,180,268],"permeability":[53,103,114,181,283],"predictions.":[54],"c-RASAR":[56,79,123,149,249,259],"framework":[57,260],"seamlessly":[58],"integrates":[59],"principles":[60],"from":[61,170,176,205,210,221,226],"both":[62,164],"QSAR":[65],"methodologies,":[66],"underscoring":[67],"need":[69],"consider":[71],"similarity-related":[72],"aspects":[73],"during":[74],"development":[76,303],"model.":[80],"It":[81],"note":[85],"primary":[88],"goal":[89],"this":[91,145],"not":[94,272],"introduce":[96],"yet":[97],"another":[98,216],"model":[99,154],"but":[104,284],"rather":[105],"showcase":[107],"refinement":[109],"organic":[116],"compounds":[117,220],"through":[118],"introduction":[120],"approach.":[124],"groundbreaking":[126],"methodology":[127],"aims":[128],"elevate":[130],"neuropharmacological":[135],"implications":[136],"streamline":[138],"process":[140],"development.":[143],"In":[144],"study,":[146],"ML-based":[148,248],"linear":[150],"discriminant":[151],"analysis":[152],"(LDA)":[153],"was":[155,192],"developed":[156,253],"using":[157,195],"dataset":[159],"7807":[161],"compounds,":[162,297],"encompassing":[163],"BBB-permeable":[165],"-nonpermeable":[167],"substances":[168],"sourced":[169],"B3DB":[172],"database":[173,208,224],"(freely":[174],"accessible":[175],"https://github.com/theochem/B3DB),":[177],"lead":[183],"discovery":[184],"CNS":[186,281],"drugs.":[187],"model's":[189,239],"predictive":[190,244],"capability":[191],"then":[193],"validated":[194],"three":[196],"external":[197],"sets:":[198],"one":[199],"containing":[200],"276,518":[201],"natural":[202],"products":[203],"(NPs)":[204],"LOTUS":[207],"(accessible":[209],"https://lotus.naturalproducts.net/download)":[211],"data":[213],"gap":[214],"filling,":[215],"comprising":[217],"13,002":[218],"drug-like/drug":[219],"DrugBank":[223],"(available":[225],"https://go.drugbank.com/),":[227],"third":[230],"set":[231],"56":[233],"FDA-approved":[234],"drugs":[235],"assess":[237],"reliability.":[240],"Further":[241],"diversifying":[242],"arsenal,":[245],"various":[246],"other":[247],"models":[250],"were":[251],"also":[252,285],"comparison":[255],"purposes.":[256],"proposed":[258],"emerged":[261],"as":[262],"powerful":[264],"tool":[265],"permeability.":[269],"only":[273],"advances":[274],"understanding":[276],"molecular":[278],"determinants":[279],"influencing":[280],"provides":[286],"versatile":[288],"computational":[289],"platform":[290],"rapid":[293],"assessment":[294],"diverse":[296],"facilitating":[298],"informed":[299],"decision-making":[300],"design.":[305]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":17},{"year":2024,"cited_by_count":11}],"updated_date":"2026-03-05T09:29:38.588285","created_date":"2025-10-10T00:00:00"}
