MoleQCage: geometric high-throughput screening for molecular caging prediction

Alexander Kravberg, Didier Devaurs*, Anastasiia Varava, Lydia E. Kavraki, Danica Kragic

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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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.
Original languageEnglish
Pages (from-to)9034–9039
Number of pages6
JournalJournal of Chemical Information and Modeling
Volume64
Issue number24
Early online date12 Dec 2024
DOIs
Publication statusPublished - 23 Dec 2024

Keywords

  • MoleQCage
  • molecular caging complex
  • high-throughput screening
  • geometric algorithm

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