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Machine learning-accelerated discovery of metal–organic frameworks for storage and delivery of anticancer drug molecules

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dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.kuauthorGülbalkan, Hasan Can
dc.contributor.kuauthorKeskin, Seda
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.date.accessioned2026-09-15T10:56:50Z
dc.date.issued2026
dc.description.abstractThe integrated DFT, molecular simulation, and ML framework screens 90 653 MOFs for 5-FU and MTX storage and delivery. Top candidates with promising drug adsorption capacities were identified and drug diffusion within their pores was examined.
dc.description.harvestedfromManual
dc.description.indexedbyScopus
dc.description.indexedbyWOS
dc.description.publisherscopeInternational
dc.description.readpublishRSC RP
dc.description.sponsoredbyTubitakEuEU
dc.description.sponsorshipHORIZON EUROPE European Research Council (Grant: ERC Consolidator Grant 101124002)
dc.description.versionPublished Version
dc.identifier.ScopusPercentile72
dc.identifier.ScopusQuartileQ2
dc.identifier.WoSPercentile83.5
dc.identifier.WoSQuartileQ1
dc.identifier.doi10.1039/d6dd00223d
dc.identifier.endpage3434
dc.identifier.grantnoERC Consolidator Grant 101124002
dc.identifier.issn2635-098X
dc.identifier.issue8
dc.identifier.scopus2-s2.0-105046025423
dc.identifier.startpage3420
dc.identifier.urihttp://doi.org/10.1039/d6dd00223d
dc.identifier.urihttps://hdl.handle.net/20.500.14288/35521
dc.identifier.volume5
dc.identifier.wos001827137000001
dc.keywordsAnticancer drug
dc.keywordsDrug
dc.keywordsDrug delivery
dc.keywordsDrug discovery
dc.keywordsSmall molecule
dc.keywordsCancer
dc.languageeng
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.affiliationKoç University
dc.relation.collectionKoç University Institutional Repository
dc.relation.ispartofDigital Discovery
dc.relation.openaccessN/A
dc.subjectPhysical sciences
dc.subjectChemistry
dc.subjectInorganic chemistry
dc.subjectMaterials science
dc.subjectMaterials chemistry
dc.titleMachine learning-accelerated discovery of metal–organic frameworks for storage and delivery of anticancer drug molecules
dc.typeJournal Article
dspace.entity.typePublication
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relation.isParentOrgUnitOfPublication.latestForDiscovery8e756b23-2d4a-4ce8-b1b3-62c794a8c164

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