A. Kravberg, D. Devaurs, A. Varava, L. E. Kavraki, and D. Kragic, “MoleQCage: Geometric high-throughput screening for molecular caging prediction,” Journal of Chemical Information and Modeling, 2025.
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.
Publisher: http://dx.doi.org/10.1021/acs.jcim.4c01419
PDF preprint: http://kavrakilab.org/publications/kravberg2025-moleqcage.pdf