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From the Research on Planning of Chemical Syntheses: Computer-Aided Modeling and Prediction of PGI2 Metabolic Reactions

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Information Technologies in Medicine (ITiB 2016)

Part of the book series: Advances in Intelligent Systems and Computing ((AISC,volume 472))

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Abstract

Methods of manual design of chemical syntheses of complex molecules are briefly discussed. Some hints on computer-aided planning of syntheses are also given. In experimental part, metabolic transformations of prostacyclin PGI2 in human body are predicted, using own research tool based on a matrix model of constitutional chemistry, enhanced by machine learning algorithms.

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References

  1. Grzymala-Busse, J.W., Hippe, Z.S., Mroczek, T.: Exploration of Medical Data—Artificial Intelligence in Planning Syntheses of Drugs. University of Information Technology and Management/Scientific Publisher IVG, Rzeszów-Szczecin (2015) (in Polish)

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  2. Hippe, Z.S.: A Comparison of Two Approaches Used for Intelligent Planning of Complex Chemical Syntheses. In: Hippe, Z.S., Kulikowski, J.L., Mroczek, T., Wtorek, J. (Eds.) Issues and Challenges in Artificial Intelligence (Studies in Computational Intelligence), vol. 559, pp. 77–88. Springer International Publishing, Switzerland (2014)

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  3. http://www.nobelprize.org/nobel_prizes/chemistry/laureates/1990/corey-lecture.pdf. Accessed 3 Nov 2015

  4. https://en.wikipedia.org/wiki/Gibberellic_acid. Accessed 13 Nov 2015

  5. https://en.wikipedia.org/wiki/Prostacyclin. Accessed 12 Nov 2015

  6. Knuth, D: The Art of Computer Programming: Fundamental Algorithms, pp. 308–423. Addison-Wesley (1997) (Section 2.3: Trees)

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  7. Warren, S., Wyatt, P.: Organic Synthesis: The Disconnection Approach, 2nd edn. Wiley, Chichester (2008)

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Acknowledgments

I would like to express deepest thanks to Prof. R. Gryglewski from Collegium Medicum J. University for generous and independent activity with testing syntetic pathways proposed by the CSB system.

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Authors and Affiliations

  1. University of Information Technology and Management, 35-225, Rzeszow, Poland

    Zdzislaw S. Hippe

Authors
  1. Zdzislaw S. Hippe
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Correspondence to Zdzislaw S. Hippe .

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Editors and Affiliations

  1. Fac of Biomed Engg, ul. Roosevelta 40, Silesian University of Technology, Gliwice, Poland

    Ewa Piętka

  2. Fac of Biomed Engg, ul. Roosevelta 40, Silesian University of Technology, Gliwice, Poland

    Pawel Badura

  3. Faculty of Biomedical Engineering, Silesian University of Technology, Gliwice, Poland

    Jacek Kawa

  4. Faculty of Biomedical Engineering, Silesian University of Technology, Gliwice, Poland

    Wojciech Wieclawek

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Hippe, Z.S. (2016). From the Research on Planning of Chemical Syntheses: Computer-Aided Modeling and Prediction of PGI2 Metabolic Reactions. In: Piętka, E., Badura, P., Kawa, J., Wieclawek, W. (eds) Information Technologies in Medicine. ITiB 2016. Advances in Intelligent Systems and Computing, vol 472. Springer, Cham. https://doi.org/10.1007/978-3-319-39904-1_32

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  • DOI: https://doi.org/10.1007/978-3-319-39904-1_32

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-39903-4

  • Online ISBN: 978-3-319-39904-1

  • eBook Packages: EngineeringEngineering (R0)

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