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dc.contributor.authorKondinski, Aleksandar
dc.contributor.authorMenon, Angiras
dc.contributor.authorNurkowski, Daniel
dc.contributor.authorFarazi, Feroz
dc.contributor.authorMosbach, Sebastian
dc.contributor.authorAkroyd, Jethro
dc.contributor.authorKraft, Markus
dc.date.accessioned2022-06-09T23:30:20Z
dc.date.available2022-06-09T23:30:20Z
dc.date.issued2022-07-06
dc.identifier.issn0002-7863
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/337961
dc.description.abstractMetal-organic polyhedra (MOPs) are hybrid organic-inorganic nanomolecules, whose rational design depends on harmonious consideration of chemical complementarity and spatial compatibility between two or more types of chemical building units (CBUs). In this work, we apply knowledge engineering technology to automate the derivation of MOP formulations based on existing knowledge. For this purpose we have (i) curated relevant MOP and CBU data; (ii) developed an assembly model concept that embeds rules in the MOP construction; (iii) developed an OntoMOPs ontology that defines MOPs and their key properties; (iv) input agents that populate The World Avatar (TWA) knowledge graph; and (v) input agents that, using information from TWA, derive a list of new constructible MOPs. Our result provides rapid and automated instantiation of MOPs in TWA and unveils the immediate chemical space of known MOPs, thus shedding light on new MOP targets for future investigations.
dc.publisherAmerican Chemical Society (ACS)
dc.rightsAll Rights Reserved
dc.rights.urihttp://www.rioxx.net/licenses/all-rights-reserved
dc.titleAutomated Rational Design of Metal-Organic Polyhedra.
dc.typeArticle
dc.publisher.departmentDepartment of Chemical Engineering And Biotechnology
dc.date.updated2022-06-08T14:02:26Z
prism.publicationNameJ Am Chem Soc
dc.identifier.doi10.17863/CAM.85367
dcterms.dateAccepted2022-06-08
rioxxterms.versionofrecord10.1021/jacs.2c03402
rioxxterms.versionAM
dc.contributor.orcidKondinski, Aleksandar [0000-0002-0559-0172]
dc.contributor.orcidNurkowski, Daniel [0000-0002-4983-8715]
dc.contributor.orcidFarazi, Feroz [0000-0002-6786-7309]
dc.contributor.orcidMosbach, Sebastian [0000-0001-7018-9433]
dc.contributor.orcidAkroyd, Jethro [0000-0002-2143-8656]
dc.contributor.orcidKraft, Markus [0000-0002-4293-8924]
dc.identifier.eissn1520-5126
rioxxterms.typeJournal Article/Review
pubs.funder-project-idNational Research Foundation Singapore (via Cambridge Centre for Advanced Research and Education in Singapore (CARES)) (unknown)
pubs.funder-project-idNational Research Foundation Singapore (via Cambridge Centre for Advanced Research and Education in Singapore (CARES)) (unknown)
pubs.funder-project-idIsaac Newton Trust (Humboldt: Kondinski)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/K025791/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/R029369/1)
cam.issuedOnline2022-06-22
datacite.issupplementedby.urlhttps://doi.org/10.17863/CAM.82775
cam.orpheus.successMon Jun 27 07:19:05 BST 2022 - Embargo updated
cam.orpheus.counter2
cam.depositDate2022-06-08
pubs.licence-identifierapollo-deposit-licence-2-1
pubs.licence-display-nameApollo Repository Deposit Licence Agreement
rioxxterms.freetoread.startdate2023-06-22


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