Abstract
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.
Original language | English |
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Pages (from-to) | 9034–9039 |
Number of pages | 6 |
Journal | Journal of Chemical Information and Modeling |
Volume | 64 |
Issue number | 24 |
Early online date | 12 Dec 2024 |
DOIs | |
Publication status | Published - 23 Dec 2024 |
Keywords
- MoleQCage
- molecular caging complex
- high-throughput screening
- geometric algorithm