MoleQCage: Geometric High-Throughput Screening for Molecular Caging Prediction

Although being able to determine whether a host molecule
can enclose
a guest molecule and form a caging complex could benefit numerous
chemical and medical applications, the experimental discovery of molecular
caging complexes has not yet been achieved at scale. Here, we propose
MoleQCage, a simple tool for the high-throughput screening of host
and guest candidates based on an efficient robotics-inspired geometric
algorithm for molecular caging prediction, providing theoretical guarantees
and robustness assessment. MoleQCage is distributed as Linux-based
software with a graphical user interface and is available online at https://hub.docker.com/r/dantrigne/moleqcage in the form of a Docker container. Documentation and examples are
available as Supporting Information and online at https://hub.docker.com/r/dantrigne/moleqcage.