MoleQCage: Geometric\nHigh-Throughput Screening for\nMolecular Caging Prediction

Although being able to determine whether a host molecule\ncan enclose\na guest molecule and form a caging complex could benefit numerous\nchemical and medical applications, the experimental discovery of molecular\ncaging complexes has not yet been achieved at scale. Here, we propose\nMoleQCage, a simple tool for the high-throughput screening of host\nand guest candidates based on an efficient robotics-inspired geometric\nalgorithm for molecular caging prediction, providing theoretical guarantees\nand robustness assessment. MoleQCage is distributed as Linux-based\nsoftware 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\navailable as Supporting Information and online at https://hub.docker.com/r/dantrigne/moleqcage.