Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Senior Lecturer



+44 (0)20 7594 3438k.jelfs Website




207AMolecular Sciences Research HubWhite City Campus






BibTex format

author = {Greenaway, R and Santolini, V and Bennison, MJ and Alston, BM and Pugh, CJ and Little, MA and Miklitz, M and Eden-Rumps, EGB and Clowes, R and Shakil, A and Cuthbertson, HJ and Armstrong, H and Briggs, ME and Jelfs, KE and Cooper, A},
doi = {10.1038/s41467-018-05271-9},
journal = {Nature Communications},
title = {High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis},
url = {},
volume = {9},
year = {2018}

RIS format (EndNote, RefMan)

AB - 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.
AU - Greenaway,R
AU - Santolini,V
AU - Bennison,MJ
AU - Alston,BM
AU - Pugh,CJ
AU - Little,MA
AU - Miklitz,M
AU - Eden-Rumps,EGB
AU - Clowes,R
AU - Shakil,A
AU - Cuthbertson,HJ
AU - Armstrong,H
AU - Briggs,ME
AU - Jelfs,KE
AU - Cooper,A
DO - 10.1038/s41467-018-05271-9
PY - 2018///
SN - 2041-1723
TI - High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis
T2 - Nature Communications
UR -
UR -
UR -
VL - 9
ER -