{"id":"https://openalex.org/W7214218802","doi":"https://doi.org/10.5281/zenodo.22807067","title":"Controlled evaluation of descriptor-graph fusion for blood-brain barrier permeability prediction: code, splits, predictions and figures","display_name":"Controlled evaluation of descriptor-graph fusion for blood-brain barrier permeability prediction: code, splits, predictions and figures","publication_year":2026,"publication_date":"2026-09-24","ids":{"openalex":"https://openalex.org/W7214218802","doi":"https://doi.org/10.5281/zenodo.22807067"},"language":"en","primary_location":{"id":"doi:10.5281/zenodo.22807067","doi":"https://doi.org/10.5281/zenodo.22807067","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.22807067","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Software"},"volume":null,"type":"software","is_traditional":false,"indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5281/zenodo.22807067","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5107622680","display_name":"Mazhar Kayao\u011flu","orcid":"https://orcid.org/0000-0002-5807-9781","observed_orcids":["https://orcid.org/0000-0002-5807-9781"]},"institutions":[{"id":"https://openalex.org/I147699246","display_name":"Bing\u00f6l University","ror":"https://ror.org/03hx84x94","country_code":"TR","type":"education","lineage":["https://openalex.org/I147699246"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Kayaoglu, Mazhar","raw_affiliation_strings":["Bing\u00f6l University"],"raw_orcid":"https://orcid.org/0000-0002-5807-9781","affiliations":[{"raw_affiliation_string":"Bing\u00f6l University","institution_ids":["https://openalex.org/I147699246"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5107622680"],"corresponding_institution_ids":["https://openalex.org/I147699246"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"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":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11872","display_name":"Barrier Structure and Function Studies","score":0.001500000013038516,"subfield":{"id":"https://openalex.org/subfields/2808","display_name":"Neurology"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/blood-brain-barrier-permeability","display_name":"blood-brain barrier permeability","score":0.9319999814033508},{"id":"https://openalex.org/keywords/molecular-descriptors","display_name":"molecular descriptors","score":0.5450000166893005},{"id":"https://openalex.org/keywords/graph-neural-networks","display_name":"graph neural networks","score":0.847000002861023},{"id":"https://openalex.org/keywords/nested-cross-validation","display_name":"nested cross-validation","score":0.8379999995231628},{"id":"https://openalex.org/keywords/method-comparison","display_name":"method comparison","score":0.6690000295639038},{"id":"https://openalex.org/keywords/moleculenet","display_name":"MoleculeNet","score":0.7670000195503235}],"concepts":[{"id":"https://openalex.org/C158525013","wikidata":"https://www.wikidata.org/wiki/Q2593739","display_name":"Fusion","level":2,"score":0.5684999823570251},{"id":"https://openalex.org/C120882062","wikidata":"https://www.wikidata.org/wiki/Q28352","display_name":"Permeability (electromagnetism)","level":3,"score":0.5551000237464905},{"id":"https://openalex.org/C184898388","wikidata":"https://www.wikidata.org/wiki/Q1435712","display_name":"Pairwise comparison","level":2,"score":0.45399999618530273},{"id":"https://openalex.org/C2780069185","wikidata":"https://www.wikidata.org/wiki/Q7977945","display_name":"Equivalence (formal languages)","level":2,"score":0.40549999475479126},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3919999897480011},{"id":"https://openalex.org/C2780385302","wikidata":"https://www.wikidata.org/wiki/Q367158","display_name":"Protocol (science)","level":3,"score":0.3837999999523163},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.36489999294281006},{"id":"https://openalex.org/C162372511","wikidata":"https://www.wikidata.org/wiki/Q218341","display_name":"Checksum","level":2,"score":0.3625999987125397},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.35109999775886536},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3375000059604645},{"id":"https://openalex.org/C2986587452","wikidata":"https://www.wikidata.org/wiki/Q938438","display_name":"Statistical analysis","level":2,"score":0.3158000111579895},{"id":"https://openalex.org/C113378726","wikidata":"https://www.wikidata.org/wiki/Q7310797","display_name":"Relative permeability","level":3,"score":0.3034999966621399},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.2964000105857849},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.29159998893737793},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.28290000557899475},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.27390000224113464},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.5281/zenodo.22807067","doi":"https://doi.org/10.5281/zenodo.22807067","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.22807067","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Software"},{"id":"doi:10.5281/zenodo.22807068","doi":"https://doi.org/10.5281/zenodo.22807068","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.22807068","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Software"}],"best_oa_location":{"id":"doi:10.5281/zenodo.22807067","doi":"https://doi.org/10.5281/zenodo.22807067","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.22807067","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Software"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.5683000087738037,"display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W1627338860","https://openalex.org/W7158364460","https://openalex.org/W4413366377","https://openalex.org/W7165766390","https://openalex.org/W7218540537","https://openalex.org/W7223235553","https://openalex.org/W7214103128","https://openalex.org/W7203621890","https://openalex.org/W7147191929","https://openalex.org/W7167893782"],"abstract_inverted_index":{"Code,":[0],"exact":[1],"scaffold":[2],"fold":[3],"assignments,":[4],"decontaminated":[5,92],"external":[6,93],"evaluation":[7],"sets,":[8],"per-molecule":[9],"out-of-fold":[10],"predictions":[11,50],"and":[12,38,51,73,95,126,133,170],"the":[13,41,48,56,61,70,77,86,105,107,111,117,124,129,134,140,144,150,164,167,176],"manuscript":[14,43,125],"figures":[15,39],"for":[16,23,116],"a":[17,29],"controlled":[18],"comparison":[19],"of":[20,40,76,104,110,123,143],"nine":[21],"architectures":[22],"blood-brain":[24],"barrier":[25],"permeability":[26],"prediction":[27,108],"under":[28],"single":[30],"frozen":[31],"nested":[32],"cross-validation":[33],"protocol.":[34],"The":[35],"statistical":[36],"analyses":[37],"associated":[42],"can":[44],"be":[45],"recomputed":[46],"from":[47,128],"deposited":[49],"result":[52],"files":[53,109],"without":[54],"retraining:":[55],"six":[57],"TOST":[58],"equivalence":[59],"tests,":[60],"max-statistic":[62],"family-wise":[63],"correction":[64],"over":[65],"all":[66,96],"36":[67],"pairwise":[68],"contrasts,":[69],"repeated-measures":[71],"ANOVA":[72],"Tukey":[74],"HSD":[75],"method-comparison":[78],"protocol":[79],"recommended":[80],"by":[81],"Ash":[82],"et":[83],"al.":[84],"(2025),":[85],"minimum":[87],"detectable":[88],"effect":[89],"on":[90,131],"each":[91],"set,":[94],"fifteen":[97],"figures.":[98],"Two":[99],"inputs":[100],"are":[101,154,161],"not":[102,162],"part":[103],"deposit:":[106],"original":[112],"submission,":[113],"used":[114],"only":[115],"re-scoring":[118],"reported":[119],"in":[120],"Section":[121],"4.2":[122],"available":[127],"author":[130],"request,":[132],"within-B3DB":[135],"label-disagreement":[136],"measurement":[137],"that":[138],"sets":[139],"upper":[141],"end":[142],"0.017":[145],"to":[146,174],"0.032":[147],"threshold":[148],"envelope;":[149],"four":[151],"cross-database":[152],"measurements":[153],"deposited.":[155],"Source":[156],"datasets":[157],"(B3DB;":[158],"MoleculeNet":[159],"BBBP)":[160],"redistributed;":[163],"deposit":[165],"contains":[166],"identifiers,":[168],"labels":[169],"input":[171],"checksums":[172],"needed":[173],"reproduce":[175],"decontamination.":[177]},"counts_by_year":[],"updated_date":"2026-10-09T09:14:12.587421","created_date":"2026-09-25T00:00:00"}