{"id":"https://openalex.org/W7125479075","doi":"https://doi.org/10.1007/s11227-026-08233-x","title":"PBPredictor.net: GBDT-based model and web tool for prediction of blood\u2013placental barrier permeability of small molecules","display_name":"PBPredictor.net: GBDT-based model and web tool for prediction of blood\u2013placental barrier permeability of small molecules","publication_year":2026,"publication_date":"2026-01-23","ids":{"openalex":"https://openalex.org/W7125479075","doi":"https://doi.org/10.1007/s11227-026-08233-x"},"language":"en","primary_location":{"id":"doi:10.1007/s11227-026-08233-x","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s11227-026-08233-x","pdf_url":"https://link.springer.com/content/pdf/10.1007/s11227-026-08233-x.pdf","source":{"id":"https://openalex.org/S32326811","display_name":"The Journal of Supercomputing","issn_l":"0920-8542","issn":["0920-8542","1573-0484"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Supercomputing","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s11227-026-08233-x.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5061510293","display_name":"Masahito Ohue","orcid":"https://orcid.org/0000-0002-0120-1643"},"institutions":[{"id":"https://openalex.org/I114531698","display_name":"Tokyo Institute of Technology","ror":"https://ror.org/0112mx960","country_code":"JP","type":"education","lineage":["https://openalex.org/I114531698"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Masahito Ohue","raw_affiliation_strings":["Department of Computer Science, School of Computing, Institute of Science Tokyo, Yokohama, Kanagawa, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, School of Computing, Institute of Science Tokyo, Yokohama, Kanagawa, Japan","institution_ids":["https://openalex.org/I114531698"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5005331808","display_name":"Kairi Furui","orcid":"https://orcid.org/0000-0003-1097-0003"},"institutions":[{"id":"https://openalex.org/I114531698","display_name":"Tokyo Institute of Technology","ror":"https://ror.org/0112mx960","country_code":"JP","type":"education","lineage":["https://openalex.org/I114531698"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kairi Furui","raw_affiliation_strings":["Department of Computer Science, School of Computing, Institute of Science Tokyo, Yokohama, Kanagawa, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, School of Computing, Institute of Science Tokyo, Yokohama, Kanagawa, Japan","institution_ids":["https://openalex.org/I114531698"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5061510293"],"corresponding_institution_ids":["https://openalex.org/I114531698"],"apc_list":{"value":2990,"currency":"USD","value_usd":2990},"apc_paid":{"value":2990,"currency":"USD","value_usd":2990},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.11722991,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"82","issue":"2","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.23190000653266907,"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":0.23190000653266907,"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/T11273","display_name":"Advanced Graph Neural Networks","score":0.1437000036239624,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.0908999964594841,"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/safer","display_name":"SAFER","score":0.5145999789237976},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.41990000009536743},{"id":"https://openalex.org/keywords/boosting","display_name":"Boosting (machine learning)","score":0.398499995470047},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.39010000228881836},{"id":"https://openalex.org/keywords/predictive-modelling","display_name":"Predictive modelling","score":0.3855000138282776},{"id":"https://openalex.org/keywords/generalization","display_name":"Generalization","score":0.3831000030040741},{"id":"https://openalex.org/keywords/gradient-boosting","display_name":"Gradient boosting","score":0.34850001335144043},{"id":"https://openalex.org/keywords/computational-model","display_name":"Computational model","score":0.32850000262260437}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7922000288963318},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5203999876976013},{"id":"https://openalex.org/C2776654903","wikidata":"https://www.wikidata.org/wiki/Q2601463","display_name":"SAFER","level":2,"score":0.5145999789237976},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4880000054836273},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.41990000009536743},{"id":"https://openalex.org/C46686674","wikidata":"https://www.wikidata.org/wiki/Q466303","display_name":"Boosting (machine learning)","level":2,"score":0.398499995470047},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.39010000228881836},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.3855000138282776},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.3831000030040741},{"id":"https://openalex.org/C70153297","wikidata":"https://www.wikidata.org/wiki/Q5591907","display_name":"Gradient boosting","level":3,"score":0.34850001335144043},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.32850000262260437},{"id":"https://openalex.org/C12174686","wikidata":"https://www.wikidata.org/wiki/Q1058438","display_name":"Risk assessment","level":2,"score":0.30799999833106995},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.29809999465942383},{"id":"https://openalex.org/C120882062","wikidata":"https://www.wikidata.org/wiki/Q28352","display_name":"Permeability (electromagnetism)","level":3,"score":0.29269999265670776},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.28519999980926514},{"id":"https://openalex.org/C84525736","wikidata":"https://www.wikidata.org/wiki/Q831366","display_name":"Decision tree","level":2,"score":0.2827000021934509},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.2766999900341034},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.27619999647140503},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.2718000113964081},{"id":"https://openalex.org/C2984968299","wikidata":"https://www.wikidata.org/wiki/Q1077784","display_name":"Software tool","level":3,"score":0.2635999917984009},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.26080000400543213},{"id":"https://openalex.org/C2779820397","wikidata":"https://www.wikidata.org/wiki/Q1392806","display_name":"Drug delivery","level":2,"score":0.2581999897956848},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.25060001015663147}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/s11227-026-08233-x","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s11227-026-08233-x","pdf_url":"https://link.springer.com/content/pdf/10.1007/s11227-026-08233-x.pdf","source":{"id":"https://openalex.org/S32326811","display_name":"The Journal of Supercomputing","issn_l":"0920-8542","issn":["0920-8542","1573-0484"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Supercomputing","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1007/s11227-026-08233-x","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s11227-026-08233-x","pdf_url":"https://link.springer.com/content/pdf/10.1007/s11227-026-08233-x.pdf","source":{"id":"https://openalex.org/S32326811","display_name":"The Journal of Supercomputing","issn_l":"0920-8542","issn":["0920-8542","1573-0484"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Supercomputing","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.761711835861206,"display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G3642673715","display_name":null,"funder_award_id":"JP25ama121026","funder_id":"https://openalex.org/F4320311405","funder_display_name":"Japan Agency for Medical Research and Development"},{"id":"https://openalex.org/G4011338640","display_name":null,"funder_award_id":"JP24KJ1091","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G4392695581","display_name":null,"funder_award_id":"JP23H04880, JP23H04887","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G5289129462","display_name":null,"funder_award_id":"JP23H04887","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G5497803430","display_name":null,"funder_award_id":"JP23H04880","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G8317022281","display_name":"\u30de\u30eb\u30c1\u30e2\u30c0\u30ea\u30c6\u30a3\u5275\u85ac\u3092\u62d3\u304f\u30a4\u30f3\u30d5\u30a9\u30de\u30c6\u30a3\u30af\u30b9\u57fa\u76e4","funder_award_id":"JPMJFR216J","funder_id":"https://openalex.org/F4320334789","funder_display_name":"Japan Science and Technology Agency"}],"funders":[{"id":"https://openalex.org/F4320311405","display_name":"Japan Agency for Medical Research and Development","ror":"https://ror.org/004rtk039"},{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"},{"id":"https://openalex.org/F4320334789","display_name":"Japan Science and Technology Agency","ror":"https://ror.org/00097mb19"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7125479075.pdf"},"referenced_works_count":28,"referenced_works":["https://openalex.org/W1606293095","https://openalex.org/W1995535555","https://openalex.org/W2038674600","https://openalex.org/W2074287786","https://openalex.org/W2076319183","https://openalex.org/W2093806774","https://openalex.org/W2117263487","https://openalex.org/W2121208009","https://openalex.org/W2138695945","https://openalex.org/W2145380161","https://openalex.org/W2159821105","https://openalex.org/W2244785476","https://openalex.org/W2397309860","https://openalex.org/W2522497821","https://openalex.org/W2767396038","https://openalex.org/W2791355014","https://openalex.org/W2949676527","https://openalex.org/W3045363960","https://openalex.org/W3186302820","https://openalex.org/W4200082871","https://openalex.org/W4296666782","https://openalex.org/W4382584292","https://openalex.org/W4392015344","https://openalex.org/W4402814842","https://openalex.org/W4403485748","https://openalex.org/W4403597558","https://openalex.org/W4407605668","https://openalex.org/W4412905067"],"related_works":[],"abstract_inverted_index":{"Abstract":[0],"The":[1],"extent":[2],"to":[3,8,19,96,205],"which":[4,172],"a":[5,9,163,188,202],"drug":[6,208],"administered":[7],"mother":[10],"reaches":[11],"the":[12,21,35,67],"fetus":[13],"is":[14,30],"determined":[15],"by":[16],"its":[17],"ability":[18],"cross":[20],"blood\u2013placental":[22,27,101],"barrier.":[23],"Accurate":[24],"knowledge":[25],"of":[26,37,100,176],"barrier":[28,102],"permeability":[29,103],"not":[31,64],"only":[32],"crucial":[33],"for":[34,45],"development":[36,209],"safe":[38],"drugs":[39],"but":[40],"also":[41],"provides":[42,173],"essential":[43],"guidance":[44],"pharmacotherapy":[46],"in":[47,121],"pregnant":[48],"women,":[49],"where":[50],"safety":[51],"concerns":[52],"are":[53,81],"paramount.":[54],"However,":[55],"experimental":[56],"evaluation":[57],"remains":[58],"challenging":[59],"because":[60],"animal":[61],"models":[62,99,145],"do":[63],"adequately":[65],"recapitulate":[66],"human":[68,115],"placenta,":[69],"and":[70,83,129,150,178,210],"human-based":[71],"approaches":[72],"such":[73],"as":[74],"cord":[75],"blood":[76,125],"analysis":[77],"or":[78],"placental":[79,137],"perfusion":[80,138],"ethically":[82],"technically":[84],"constrained.":[85],"In":[86,140],"this":[87],"study,":[88],"we":[89,161],"employ":[90],"gradient":[91],"boosting":[92],"decision":[93],"trees":[94],"(GBDT)":[95],"construct":[97],"predictive":[98,148],"with":[104,154,184,196],"relatively":[105],"low":[106],"computational":[107],"cost.":[108],"Two":[109],"endpoints":[110],"derived":[111],"from":[112,136,180],"publicly":[113],"available":[114],"data":[116],"were":[117],"modeled":[118],"separately:":[119],"(i)":[120],"vivo":[122,132],"log-transformed":[123],"fetal\u2013maternal":[124],"concentration":[126],"ratios":[127],"(logFM),":[128],"(ii)":[130],"ex":[131],"clearance":[133],"indices":[134],"(CI)":[135],"experiments.":[139],"both":[141],"cases,":[142],"our":[143],"LightGBM-based":[144],"achieved":[146],"higher":[147],"accuracy":[149],"better":[151],"generalization":[152],"compared":[153],"previous":[155],"approaches.":[156],"To":[157],"facilitate":[158],"practical":[159],"use,":[160],"implemented":[162],"freely":[164],"accessible":[165],"web":[166],"application,":[167],"PBPredictor":[168,200],"(":[169],"https://pbpredictor.net":[170],"),":[171],"real-time":[174],"predictions":[175],"logFM":[177],"CI":[179],"SMILES":[181],"inputs,":[182],"along":[183],"programmatic":[185],"access":[186],"via":[187],"REST":[189],"API.":[190],"By":[191],"integrating":[192],"reliable":[193],"machine":[194],"learning":[195],"an":[197],"easy-to-use":[198],"platform,":[199],"offers":[201],"scalable":[203],"tool":[204],"support":[206],"safer":[207],"evidence-based":[211],"treatment":[212],"strategies":[213],"during":[214],"pregnancy.":[215]},"counts_by_year":[],"updated_date":"2026-07-29T09:40:50.615796","created_date":"2026-01-24T00:00:00"}
