MoleQCage : geometric high-throughput screening for molecular caging prediction

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Kravberg, Alexander and Devaurs, Didier and Varava, Anastasiia and Kavraki, Lydia E. and Kragic, Danica (2024) MoleQCage : geometric high-throughput screening for molecular caging prediction. Journal of Chemical Information and Modeling. ISSN 1549-9596 (https://doi.org/10.1021/acs.jcim.4c01419)

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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 cannot yet be 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.

ORCID iDs

Kravberg, Alexander, Devaurs, Didier ORCID logoORCID: https://orcid.org/0000-0002-3415-9816, Varava, Anastasiia, Kavraki, Lydia E. and Kragic, Danica;
CORE (COnnecting REpositories)