MoleQCage: Geometric High-Throughput Screening for Molecular Caging Prediction

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dc.citation.firstpage9034en_US
dc.citation.issueNumber24en_US
dc.citation.journalTitleJournal of Chemical Information and Modelingen_US
dc.citation.lastpage9039en_US
dc.citation.volumeNumber64en_US
dc.contributor.authorKravberg, Alexanderen_US
dc.contributor.authorDevaurs, Didieren_US
dc.contributor.authorVarava, Anastasiiaen_US
dc.contributor.authorKavraki, Lydia E.en_US
dc.contributor.authorKragic, Danicaen_US
dc.date.accessioned2025-01-09T20:17:02Zen_US
dc.date.available2025-01-09T20:17:02Zen_US
dc.date.issued2024en_US
dc.description.abstractAlthough 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.en_US
dc.identifier.citationKravberg, A., Devaurs, D., Varava, A., Kavraki, L. E., & Kragic, D. (2024). MoleQCage: Geometric High-Throughput Screening for Molecular Caging Prediction. Journal of Chemical Information and Modeling, 64(24), 9034–9039. https://doi.org/10.1021/acs.jcim.4c01419en_US
dc.identifier.digitalkravberg-et-al-2024en_US
dc.identifier.doihttps://doi.org/10.1021/acs.jcim.4c01419en_US
dc.identifier.urihttps://hdl.handle.net/1911/118133en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsExcept where otherwise noted, this work is licensed under a Creative Commons Attribution (CC BY) license. Permission to reuse, publish, or reproduce the work beyond the terms of the license or beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en_US
dc.titleMoleQCage: Geometric High-Throughput Screening for Molecular Caging Predictionen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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