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MCQ4Structures to compute similarity of molecule structures

Author

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  • Tomasz Zok
  • Mariusz Popenda
  • Marta Szachniuk

Abstract

Comparison of molecular structures in order to identify their similarity is an important step in solving various problems derived from computational biology, like structure alignment and modelling, motif search or clustering. Thus, there is a constant need for the development of good measures to determine distances between the structures and tools to display these distances in an easily interpretable form. In the paper we present MCQ4Structures, a new method and tool for structural similarity computation based on molecule tertiary structure representation in torsional angle space. We discuss its unique features as compared with the other measures, including RMSD and LGA, and we show its experimental use in comparison of a number of 3D structures as well as evaluation of models predicted within RNA-Puzzles contest. MCQ4Structures software is available as a free Java WebStart application at: http://www.cs.put.poznan.pl/tzok/mcq/ . The source code licensed under BSD can be downloaded from the same website. Copyright Springer-Verlag Berlin Heidelberg 2014

Suggested Citation

  • Tomasz Zok & Mariusz Popenda & Marta Szachniuk, 2014. "MCQ4Structures to compute similarity of molecule structures," Central European Journal of Operations Research, Springer;Slovak Society for Operations Research;Hungarian Operational Research Society;Czech Society for Operations Research;Österr. Gesellschaft für Operations Research (ÖGOR);Slovenian Society Informatika - Section for Operational Research;Croatian Operational Research Society, vol. 22(3), pages 457-473, September.
    • Handle: RePEc:spr:cejnor:v:22:y:2014:i:3:p:457-473
    DOI: 10.1007/s10100-013-0296-5
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    Cited by:

    1. Yang Li & Chengxin Zhang & Chenjie Feng & Robin Pearce & P. Lydia Freddolino & Yang Zhang, 2023. "Integrating end-to-end learning with deep geometrical potentials for ab initio RNA structure prediction," Nature Communications, Nature, vol. 14(1), pages 1-13, December.

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