A Robotics-Inspired Screening Algorithm for Molecular Caging Prediction

We define a molecular caging complex as a pair
of molecules in which one molecule (the “host” or “cage”)
possesses a cavity that can encapsulate the other molecule (the “guest”)
and prevent it from escaping. Molecular caging complexes can be useful
in applications such as molecular shape sorting, drug delivery, and
molecular immobilization in materials science, to name just a few.
However, the design and computational discovery of new caging complexes
is a challenging task, as it is hard to predict whether one molecule
can encapsulate another because their shapes can be quite complex.
In this paper, we propose a computational screening method that predicts
whether a given pair of molecules form a caging complex. Our method
is based on a caging verification algorithm that was designed by our
group for applications in robotic manipulation. We tested our algorithm
on three pairs of molecules that were previously described in a pioneering
work on molecular caging complexes and found that our results are
fully consistent with the previously reported ones. Furthermore, we
performed a screening experiment on a data set consisting of 46 hosts
and four guests and used our algorithm to predict which pairs are
likely to form caging complexes. Our method is computationally efficient
and can be integrated into a screening pipeline to complement experimental
techniques.