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...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2024-12, Vol.64 (24), p.9034-9039
Main Authors: Kravberg, Alexander, Devaurs, Didier, Varava, Anastasiia, Kavraki, Lydia E., Kragic, Danica
Format: Article
Language:English
Subjects:
Algorithms
Application Note
Geometric algorithms
Graphical user interface
High-Throughput Screening Assays - methods
Robotics
Software
User-Computer Interface
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Summary: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.
ISSN:1549-9596
1549-960X
1549-960X
DOI:10.1021/acs.jcim.4c01419