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MoleQCage：用于分子笼预测的几何高通量筛选

MoleQCage: Geometric High-Throughput Screening for Molecular Caging Prediction.

作者信息

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

机构信息

School of Electrical Engineering and Computer Science, KTH Royal Institute of Technology, Stockholm 10044, Sweden.

Department of Computer and Information Sciences, University of Strathclyde, Glasgow G1 1XH, United Kingdom.

出版信息

J Chem Inf Model. 2024 Dec 23;64(24):9034-9039. doi: 10.1021/acs.jcim.4c01419. Epub 2024 Dec 12.

DOI:10.1021/acs.jcim.4c01419
PMID:39665285
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11684736/
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.

摘要

尽管能够确定宿主分子是否可以包裹客体分子并形成笼状复合物将有利于众多化学和医学应用，但分子笼状复合物的实验发现尚未大规模实现。在此，我们提出了MoleQCage，这是一种基于高效的受机器人启发的几何算法进行分子笼状预测的简单工具，用于高通量筛选宿主和客体候选物，提供理论保证和稳健性评估。MoleQCage作为基于Linux的软件发布，带有图形用户界面，可在https://hub.docker.com/r/dantrigne/moleqcage以Docker容器的形式在线获取。文档和示例可作为补充信息在线获取，网址为https://hub.docker.com/r/dantrigne/moleqcage。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/cc8515d5ffd2/ci4c01419_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/d93f3b1bc9da/ci4c01419_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/acbdf81536e1/ci4c01419_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/7d16e4fce429/ci4c01419_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/34b739137b56/ci4c01419_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/50556ff12a67/ci4c01419_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/cc8515d5ffd2/ci4c01419_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/d93f3b1bc9da/ci4c01419_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/acbdf81536e1/ci4c01419_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/7d16e4fce429/ci4c01419_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/34b739137b56/ci4c01419_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/50556ff12a67/ci4c01419_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8be/11684736/cc8515d5ffd2/ci4c01419_0006.jpg

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本文引用的文献

1
Programmable icosahedral shell system for virus trapping.可编程二十面体壳系统用于病毒捕获。
Nat Mater. 2021 Sep;20(9):1281-1289. doi: 10.1038/s41563-021-01020-4. Epub 2021 Jun 14.
2
Engineering protein nanocages as carriers for biomedical applications.工程化蛋白质纳米笼作为生物医学应用的载体。
NPG Asia Mater. 2017;9(4):e371. doi: 10.1038/am.2016.128. Epub 2017 Apr 7.
3
A Robotics-Inspired Screening Algorithm for Molecular Caging Prediction.基于机器人启发的分子笼预测筛选算法。
J Chem Inf Model. 2020 Mar 23;60(3):1302-1316. doi: 10.1021/acs.jcim.9b00945. Epub 2020 Mar 13.
4
Porous Shape-Persistent Organic Cage Compounds of Different Size, Geometry, and Function.不同尺寸、几何形状和功能的多孔形状持久有机笼状化合物。
Acc Chem Res. 2018 Oct 16;51(10):2411-2422. doi: 10.1021/acs.accounts.8b00298. Epub 2018 Sep 11.
5
pywindow: Automated Structural Analysis of Molecular Pores.pywindow：分子孔的自动化结构分析。
J Chem Inf Model. 2018 Dec 24;58(12):2387-2391. doi: 10.1021/acs.jcim.8b00490. Epub 2018 Sep 21.
6
High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis.使用计算筛选与机器人合成相结合的高通量发现有机笼和索烃。
Nat Commun. 2018 Jul 20;9(1):2849. doi: 10.1038/s41467-018-05271-9.
7
Virtual screening for high affinity guests for synthetic supramolecular receptors.用于合成超分子受体的高亲和力客体的虚拟筛选。
Chem Sci. 2015 May 1;6(5):2790-2794. doi: 10.1039/c5sc00534e. Epub 2015 Mar 10.
8
Metal-organic molecular cages: applications of biochemical implications.金属有机分子笼：生化影响的应用。
Chem Soc Rev. 2015 Jan 7;44(1):9-25. doi: 10.1039/c4cs00222a. Epub 2014 Oct 16.
9
Molecular shape sorting using molecular organic cages.使用分子有机笼进行分子形状分拣。
Nat Chem. 2013 Apr;5(4):276-81. doi: 10.1038/nchem.1550. Epub 2013 Jan 20.
10
A salicylbisimine cage compound with high surface area and selective CO2/CH4 adsorption.一种具有高表面积和选择性CO₂/CH₄吸附性能的水杨基双亚胺笼状化合物。
Angew Chem Int Ed Engl. 2011 Feb 1;50(5):1046-51. doi: 10.1002/anie.201005301. Epub 2010 Nov 25.