Advertisement

A Rough Set Approach to Novel Compounds Activity Prediction Based on Surface Active Properties and Molecular Descriptors

  • Jerzy Błaszczyński
  • Łukasz Pałkowski
  • Andrzej Skrzypczak
  • Jan Błaszczak
  • Alicja Nowaczyk
  • Roman Słowiński
  • Jerzy Krysiński
Part of the Lecture Notes in Computer Science book series (LNCS, volume 8537)

Abstract

The aim of this paper is to study relationship between biological activity of a group of 140 gemini-imidazolium chlorides and three types of parameters: structure, surface active, and molecular ones. Dominance-based rough set approach is applied to obtain decision rules, which describe dependencies between analyzed parameters and allow to create a model of chemical structure with best biological activity. Moreover, presented study allowed to identify attributes relevant with respect to high antimicrobial activity of compounds. Finally, we have shown that decision rules that involve only structure and surface active attributes are sufficient to plan effective synthesis pathways of active molecules.

Keywords

DRSA structure-activity relationship molecular properties surfactant 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Błaszczyński, J., Greco, S., Słowiński, R.: Inductive discovery of laws using monotonic rules. Eng. Appl. Artif. Intel. 25, 284–294 (2012)CrossRefGoogle Scholar
  2. 2.
    Błaszczyński, J., Słowiński, R., Szeląg, M.: Sequential covering rule induction algorithm for variable consistency rough set approaches. Inf. Sciences 181(5), 987–1002 (2011)MathSciNetCrossRefGoogle Scholar
  3. 3.
    Błaszczyński, J., Słowiński, R., Stefanowski, J.: Variable consistency bagging ensembles. In: Peters, J.F., Skowron, A. (eds.) Transactions on Rough Sets XI. LNCS, vol. 5946, pp. 40–52. Springer, Heidelberg (2010)CrossRefGoogle Scholar
  4. 4.
    Greco, S., Matarazzo, B., Słowiński, R.: Rough sets theory for multicriteria decision analysis. European Journal of Operational Research 129, 1–47 (2001)MathSciNetCrossRefGoogle Scholar
  5. 5.
    Greco, S., Matarazzo, B., Słowiński, R.: Multicriteria classification. In: Kloesgen, W., Źytkow, J. (eds.) Handbook of Data Mining and Knowledge Discovery, pp. 318–328. Oxford University Press, New York (2002)Google Scholar
  6. 6.
    Greco, S., Matarazzo, B., Słowiński, R.: Rough sets methodology for sorting problems in presence of multiple attributes and criteria. European J. of Operational Research 138(2), 247–259 (2002)MathSciNetCrossRefGoogle Scholar
  7. 7.
    Krysiński, J., Płaczek, J., Skrzypczak, A., Błaszczak, J., Prędki, B.: Analysis of Relationships Between Structure, Surface Properties and Antimicrobial Activity of Quaternary Ammonium Chlorides. QSAR Comb. Sci. 28, 995–1002 (2009)CrossRefGoogle Scholar
  8. 8.
    McBain, A.J., Ledder, R.G., Moore, L.E., Catrenich, C.E.: Effects of Quaternary-Ammonium-Based Formulations on Bacterial Community Dynamics and Antimicrobial Susceptibility. Appl. Environ. Microbiol. 70, 3449–3456 (2004)CrossRefGoogle Scholar
  9. 9.
    Pałkowski, Ł., Błaszczyński, J., Krysiński, J., Słowiński, R., Skrzypczak, A., Błaszczak, J., Gospodarek, E., Wróblewska, J.: Application of Rough Set Theory to Prediction of Antimicrobial Activity of Bis-quaternary Ammonium Chlorides. In: Li, T., Nguyen, H.S., Wang, G., Grzymala-Busse, J., Janicki, R., Hassanien, A.E., Yu, H. (eds.) RSKT 2012. LNCS, vol. 7414, pp. 107–116. Springer, Heidelberg (2012)CrossRefGoogle Scholar
  10. 10.
    Pałkowski, Ł., Błaszczyński, J., Skrzypczak, A., Błaszczak, J., Kozakowska, K., Wróblewska, J., Kozuszko, S., Gospodarek, E., Krysiński, J., Słowiński, R.: Antimicrobial activity and SAR study of new gemini imidazolium-based chlorides. Chem. Biol. Drug Des. 83(3), 278–288 (2014)CrossRefGoogle Scholar
  11. 11.
    Pawlak, Z.: Rough sets. Theoretical aspects of reasoning about data. Kluwer, Dordrecht (1991)CrossRefGoogle Scholar
  12. 12.
    Słowiński, R., Greco, S., Matarazzo, B.: Rough Sets in Decision Making. In: Meyers, R.A. (ed.) Encyclopedia of Complexity and Systems Science, pp. 7753–7786 (2009)CrossRefGoogle Scholar
  13. 13.
    Todeschini, R., Consonni, V.: Handbook of Molecular Descriptors. Wiley-VCH (2000)Google Scholar

Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  • Jerzy Błaszczyński
    • 1
  • Łukasz Pałkowski
    • 2
  • Andrzej Skrzypczak
    • 3
  • Jan Błaszczak
    • 3
  • Alicja Nowaczyk
    • 4
  • Roman Słowiński
    • 1
  • Jerzy Krysiński
    • 2
  1. 1.Institute of Computing SciencePoznań University of TechnologyPoznańPoland
  2. 2.Collegium Medicum, Department of Pharmaceutical TechnologyNicolaus Copernicus UniversityBydgoszczPoland
  3. 3.Institute of Chemical TechnologyPoznań University of TechnologyPoznańPoland
  4. 4.Collegium Medicum, Department of Organic ChemistryNicolaus Copernicus UniversityBydgoszczPoland

Personalised recommendations