High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis.

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 th

SUBMITTER: Greenaway RL 

PROVIDER: S-EPMC6054661 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature