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ANN and GMDH Algorithms in QSAR Analyses of Reactivation Potency for Acetylcholinesterase Inhibited by VX Warfare Agent

  • Rafael Dolezal
  • Jiri Krenek
  • Veronika Racakova
  • Natalie Karaskova
  • Nadezhda V. Maltsevskaya
  • Michaela Melikova
  • Karel Kolar
  • Jan Trejbal
  • Kamil Kuca
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 10449)

Abstract

Successful development of novel drugs requires a close cooperation of experimental subjects, such as chemistry and biology, with theoretical disciplines in order to confidently design new chemical structures eliciting the desired therapeutic effects. Herein, especially quantitative structure-activity relationships (QSAR) as correlation models may elucidate which molecular features are significantly associated with enhancing a specific biological activity. In the present study, QSAR analyses of 30 pyridinium aldoxime reactivators for VX-inhibited rat acetylcholinesterase (AChE) were performed using the group method of data handling (GMDH) approach. The self-organizing polynomial networks based on GMDH were compared with multilayer perceptron networks (MPN) trained by 10 different algorithms. The QSAR models developed by GMHD and MPN were critically evaluated and proposed for further utilization in drug development.

Keywords

QSAR ANN Group method of data handling Reactivators AChE 

Notes

Acknowledgements

This work was supported by the project “Smart Solutions for Ubiquitous Computing Environments” FIM UHK, Czech Republic (under ID: UHK-FIM-SP-2017-2102). This work was also supported by long-term development plan of UHHK, by the IT4Innovations Centre of Excellence project (CZ.1.05/1.1.00/02.0070), and Czech Ministry of Education, Youth and Sports project (LM2011033).

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Copyright information

© Springer International Publishing AG 2017

Authors and Affiliations

  • Rafael Dolezal
    • 1
    • 2
    • 3
  • Jiri Krenek
    • 1
  • Veronika Racakova
    • 1
  • Natalie Karaskova
    • 2
  • Nadezhda V. Maltsevskaya
    • 4
  • Michaela Melikova
    • 2
  • Karel Kolar
    • 2
  • Jan Trejbal
    • 1
  • Kamil Kuca
    • 1
    • 2
    • 3
  1. 1.Center for Basic and Applied Research, Faculty of Informatics and ManagementUniversity of Hradec KraloveHradec KraloveCzech Republic
  2. 2.Department of Chemistry, Faculty of SciencesUniversity of Hradec KraloveHradec KraloveCzech Republic
  3. 3.Biomedical Research CenterUniversity Hospital Hradec KraloveHradec KraloveCzech Republic
  4. 4.State Budget Professional Education InstitutionMoscowRussia

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