ArticleJournal of chemical information and modeling2024
MoleQCage: Geometric High-Throughput Screening for Molecular Caging Prediction.
Article in Journal of chemical information and modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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5 authors.
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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 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.
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Registered trials
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