The assembly of complex molecules, such as organic cages, can be achieved through supramolecular and dynamic covalent strategies. Their use in a range of applications has been demonstrated, including gas uptake, molecular separations, and in catalysis. However, the targeted design and synthesis of new species for particular applications is challenging, particularly as the systems become more complex. High‐throughput computation‐only and experiment‐only approaches have been developed to streamline the discovery process, although are still not widely implemented. Additionally, combined hybrid workflows can dramatically accelerate the discovery process and lead to the serendipitous discovery and rationalisation of new supramolecular assemblies that would not have been designed based on intuition alone. This Minireview focuses on the advances in high‐throughput approaches that have been developed and applied in the discovery of supramolecular organic cages.

中文翻译：

---

发现超分子有机笼子的高通量方法。

复杂分子（例如有机笼）的组装可以通过超分子和动态共价策略实现。已经证明了它们在各种应用中的用途，包括气体吸收，分子分离和催化作用。但是，针对特定应用的新物种的目标设计和合成面临挑战，特别是随着系统变得更加复杂。尽管仍未广泛实施，但已开发了仅用于计算的高吞吐量方法和仅用于实验的方法，以简化发现过程。此外，组合的混合工作流程可以极大地加快发现过程，并导致偶然发现和合理化原本无法仅凭直觉设计的新超分子组装体。