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MCQ4Structures to compute similarity of molecule structures

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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.

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Acknowledgments

This work has been partially supported by the European Regional Development Fund within Innovative Economy Programme (POIG.02.03.00-00-018/08 POWIEW), and grants from the Ministry of Science and Higher Education, and National Science Centre, Poland (2012/05/B/ST6/03026).

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Authors and Affiliations

  1. Institute of Computing Science, Poznan University of Technology, 60-965 , Poznan, Poland

    Tomasz Zok & Marta Szachniuk

  2. Institute of Bioorganic Chemistry, Polish Academy of Sciences, 61-704 , Poznan, Poland

    Mariusz Popenda & Marta Szachniuk

Authors
  1. Tomasz Zok
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  2. Mariusz Popenda
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  3. Marta Szachniuk
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Correspondence to Marta Szachniuk.

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Zok, T., Popenda, M. & Szachniuk, M. MCQ4Structures to compute similarity of molecule structures. Cent Eur J Oper Res 22, 457–473 (2014). https://doi.org/10.1007/s10100-013-0296-5

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  • DOI: https://doi.org/10.1007/s10100-013-0296-5

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