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Title: Automated rational design of metal-organic polyhedra
Authors: Kondinski, Aleksandar
Menon, Angiras
Nurkowski, Daniel
Farazi, Feroz
Mosbach, Sebastian
Akroyd, Jethro
Kraft, Markus
Keywords: Engineering::Chemical engineering
Issue Date: 2022
Source: Kondinski, A., Menon, A., Nurkowski, D., Farazi, F., Mosbach, S., Akroyd, J. & Kraft, M. (2022). Automated rational design of metal-organic polyhedra. Journal of the American Chemical Society, 144(26), 11713-11728.
Journal: Journal of the American Chemical Society 
Abstract: Metal-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.
ISSN: 0002-7863
DOI: 10.1021/jacs.2c03402
Schools: School of Chemical and Biomedical Engineering 
Organisations: The Cambridge Centre for Advanced Research and Education in Singapore 
Rights: © 2022 The Authors. Published by American Chemical Society. This is an open-access article distributed under the terms of the Creative Commons Attribution License.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SCBE Journal Articles

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