ArticleJournal of the American Chemical Society2022
Automated Rational Design of Metal-Organic Polyhedra.
Article in Journal of the American Chemical Society, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Low-Valent Rhodium and Iridium Assemblies Directed by Uracilate and Guaninate Linkers.Inorganic chemistry · 2026Article
- Inverse Design of Metal-Organic Polyhedra through Molecular Fragmentation and Evolutionary Optimisation.Journal of chemical information and modeling · 2026Article
- Data-Driven Polyoxometalate Chemistry.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Functional Post-Synthetic Chemistry of Metal-Organic Cages According to Molecular Architecture and Specific Geometry of Origin.Molecules (Basel, Switzerland) · 2025Review
- Self-Assembly of Chiral Porous Metal-Organic Polyhedra from Trianglsalen Macrocycles.Journal of the American Chemical Society · 2024Article
- Optical Phenomena in Molecule-Based Magnetic Materials.Chemical reviews · 2024Review
- Leveraging Text-to-Text Pretrained Language Models for Question Answering in Chemistry.ACS omega · 2024Article
- A dynamic knowledge graph approach to distributed self-driving laboratories.Nature communications · 2024Article
- Systematic exploration of accessible topologies of cage moleculesChemical science · 2023Article
- Chemical Species Ontology for Data Integration and Knowledge Discovery.Journal of chemical information and modeling · 2023Article
- Knowledge Engineering in Chemistry: From Expert Systems to Agents of Creation.Accounts of chemical research · 2023Article
- Helicate versus Mesocate in Quadruple-Stranded Lanthanide Cages: A Computational Insight.International journal of molecular sciences · 2022Article
Corrections and comments
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.