Browsing by Author "Kravberg, Alexander"

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    MoleQCage: Geometric High-Throughput Screening for Molecular Caging Prediction
    (American Chemical Society, 2024) Kravberg, Alexander; Devaurs, Didier; Varava, Anastasiia; Kavraki, Lydia E.; Kragic, Danica
    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.