High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis
Rebecca L. Greenaway,Valentina Santolini,Michael J. Bennison,Ben M. Alston,Chloe J. Pugh,Marc A. Little,Marcin Miklitz,E. G. B. Eden-Rump,Rob Clowes,A. Shakil,H. J. Cuthbertson,H. Armstrong,Michael E. Briggs,Kim E. Jelfs,Andrew I. Cooper +14 more
TLDR
Computational screening with high-throughput robotic synthesis is combined to create a hybrid discovery workflow for discovering new organic cage molecules, and by extension, other supramolecular systems that form cleanly in one-pot syntheses.Abstract:
Supramolecular synthesis is a powerful strategy for assembling complex molecules, but to do this by targeted design is challenging. This is because multicomponent assembly reactions have the potential to form a wide variety of products. High-throughput screening can explore a broad synthetic space, but this is inefficient and inelegant when applied blindly. Here we fuse computation with robotic synthesis to create a hybrid discovery workflow for discovering new organic cage molecules, and by extension, other supramolecular systems. A total of 78 precursor combinations were investigated by computation and experiment, leading to 33 cages that were formed cleanly in one-pot syntheses. Comparison of calculations with experimental outcomes across this broad library shows that computation has the power to focus experiments, for example by identifying linkers that are less likely to be reliable for cage formation. Screening also led to the unplanned discovery of a new cage topology-doubly bridged, triply interlocked cage catenanes.read more
Citations
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Modular and predictable assembly of porous organic molecular crystals
Andrew I. Cooper,Graeme M. Day,Jta Jones,Xiao-Feng Wu,Tom Hasell,John Bacsa,Kim E. Jelfs,M Scmidtmann,Sy Chong,Abbie Trewin,F Schiffman,Furio Corà,Ben Slater,Alexander Steiner +13 more
TL;DR: In this article, the authors show that highly porous crystalline solids can be produced by mixing different organic cage modules that self-assemble by means of chiral recognition, and the structures of the resulting materials can be predicted computationally, allowing in silico materials design strategies.
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Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties.
TL;DR: The fundamental chemistry of SPCs is discussed by characterizing their common structural features and the resulting structural softness and transitions and focuses on the recently emerging properties based on metastable transitions and those arising from local dynamics.
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The chemistry of multi-component and hierarchical framework compounds
TL;DR: This review article focuses on recent advances in multi-component and hierarchical framework materials, covering the design and synthetic strategies of these architectures, their characterization, and the latest applications.
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The Chemistry of Porous Organic Molecular Materials
Marc A. Little,Andrew I. Cooper +1 more
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Next-Generation Experimentation with Self-Driving Laboratories
TL;DR: Self-driving laboratories promise to substantially accelerate the discovery process by augmenting automated experimentation platforms with artificial intelligence (AI), which actively search for promising experimental procedures by hypothesizing about their outcomes based on previous experiments.
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