From the observed trends in the HT screen, we can identify building blocks that are generally poor candidates for cage synthesis and those that are more likely to result in cage formation (as discussed below), directing future synthesis. However, to try and obtain a fuller picture of the effect of sterics, flexibility, and topicity of the precursor building blocks on cage formation and cage properties, we first carried out computational modelling to determine the predicted structures and shape-persistency of the screened combinations, and therefore to identify any structure-reactivity and/or structureproperty relationships.