From all statistical analyses, we can see that the transition state structures tend to be close to the educt or even overlay with the educt space: for example, this is visible in the unsupervised PCA Figure , tICA Figure or in the supervised PCA Figure as well as in the histograms of all internal coordinates (SI Figure ), where educt and product distributions overlap for many internal coordinates, while being separated from the product. We surmise that this is an indication that we have an early transition state here. Hence, this information can be leveraged for future catalyst design. Our analysis revealed that the reaction starts with a tilt in the cage. Therefore, modification of this moiety distal to the reaction centre can affect reactivity and even selectivity, similar to the allosteric effects seen in natural enzymes. Experimentally, modifications could include changing the size and rigidity of the cage, or introducing asymmetric modifications to one side of the cage. All of these efforts result in greater control over substrate selectivity. The existence and identification of possible allosteric sites in other systems would allow the field of supramolecular chemistry, to advance further in rational design, which is of particular interest for homogeneous catalysis, to allow for greater chemical selectivity to substrates or for possibly more efficient catalysts.