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

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Rough Sets and Intelligent Systems Paradigms

Part of the book series: Lecture Notes in Computer Science ((LNAI,volume 8537))

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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.

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References

  1. Błaszczyński, J., Greco, S., Słowiński, R.: Inductive discovery of laws using monotonic rules. Eng. Appl. Artif. Intel. 25, 284–294 (2012)

    Article  Google Scholar 

  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)

    Article  MathSciNet  Google Scholar 

  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)

    Chapter  Google Scholar 

  4. Greco, S., Matarazzo, B., Słowiński, R.: Rough sets theory for multicriteria decision analysis. European Journal of Operational Research 129, 1–47 (2001)

    Article  MathSciNet  Google Scholar 

  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. 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)

    Article  MathSciNet  Google Scholar 

  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)

    Article  Google Scholar 

  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)

    Article  Google Scholar 

  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)

    Chapter  Google Scholar 

  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)

    Article  Google Scholar 

  11. Pawlak, Z.: Rough sets. Theoretical aspects of reasoning about data. Kluwer, Dordrecht (1991)

    Chapter  Google Scholar 

  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)

    Chapter  Google Scholar 

  13. Todeschini, R., Consonni, V.: Handbook of Molecular Descriptors. Wiley-VCH (2000)

    Google Scholar 

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Author information

Authors and Affiliations

  1. Institute of Computing Science, Poznań University of Technology, Piotrowo 3a, 60-965, Poznań, Poland

    Jerzy Błaszczyński & Roman Słowiński

  2. Collegium Medicum, Department of Pharmaceutical Technology, Nicolaus Copernicus University, Jurasza 2, 85-089, Bydgoszcz, Poland

    Łukasz Pałkowski & Jerzy Krysiński

  3. Institute of Chemical Technology, Poznań University of Technology, Skłodowskiej-Curie 2, 60-965, Poznań, Poland

    Andrzej Skrzypczak & Jan Błaszczak

  4. Collegium Medicum, Department of Organic Chemistry, Nicolaus Copernicus University, Jurasza 2, 85-094, Bydgoszcz, Poland

    Alicja Nowaczyk

Authors
  1. Jerzy Błaszczyński
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  2. Łukasz Pałkowski
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  3. Andrzej Skrzypczak
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  4. Jan Błaszczak
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  5. Alicja Nowaczyk
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  6. Roman Słowiński
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  7. Jerzy Krysiński
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Editor information

Editors and Affiliations

  1. Institute of Computer Science, Warsaw University of Technology, Nowowiejska 15/19, 00-665, Warsaw, Poland

    Marzena Kryszkiewicz  & Zbigniew W. Raś  & 

  2. Department of Computer Science and Artificial Intelligence, University of Granada, Calle del Periodista Daniel Saucedo Aranda s/n, 18071, Granada, Spain

    Chris Cornelis

  3. DISCo, Università di Milano – Bicocca, Viale Sarca 336 – U14, 20126, Milano, Italy

    Davide Ciucci

  4. Dpt. de Matemáticas, University of Càdiz, Spain

    Jesús Medina-Moreno

  5. School of Computing and Information Systems, University of Tasmania, Japan

    Hiroshi Motoda

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© 2014 Springer International Publishing Switzerland

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Błaszczyński, J. et al. (2014). A Rough Set Approach to Novel Compounds Activity Prediction Based on Surface Active Properties and Molecular Descriptors. In: Kryszkiewicz, M., Cornelis, C., Ciucci, D., Medina-Moreno, J., Motoda, H., Raś, Z.W. (eds) Rough Sets and Intelligent Systems Paradigms. Lecture Notes in Computer Science(), vol 8537. Springer, Cham. https://doi.org/10.1007/978-3-319-08729-0_14

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  • DOI: https://doi.org/10.1007/978-3-319-08729-0_14

  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-08728-3

  • Online ISBN: 978-3-319-08729-0

  • eBook Packages: Computer ScienceComputer Science (R0)

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