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Prediction and Discrimination of Pharmacological Activity by Using Artificial Neural Networks

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Book cover Pattern Recognition and Image Analysis (IbPRIA 2003)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 2652))

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Abstract

The design of new medical drugs is a very complex process in which combinatorial chemistry techniques are used. For this reason, it is very useful to have tools to predict and to discriminate the pharmacological activity of a given molecular compound so that the laboratory experiments can be directed to those molecule groups in which there is a high probability of finding new compounds with the desired properties. This work presents an application of Artificial Neural Networks to the problem of discriminating and predicting pharmacological characteristics of a molecular compound from its topological properties. A large amount of different configurations are tested, yielding very good performances.

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Author information

Authors and Affiliations

  1. Dep. de Sistemes Informàtics i Computació, Universitat Politècnica de València, Camí de Vera s/n, 46071, València, Spain

    M. J. Castro & J. L. Domínguez

  2. Dep. d’Informàtica, Universitat de València, Dr. Moliner, 50, 46100, Burjassot (València), Spain

    W. Díaz

  3. Dep. de Llenguatges i Sistemes Informatics, Universitat Jaume I de Castelló, E-12071, Castelló, Spain

    P. Aibar

Authors
  1. M. J. Castro
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  2. W. Díaz
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  3. P. Aibar
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  4. J. L. Domínguez
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Editor information

Editors and Affiliations

  1. Unitat de Gràfics i Visió per Ordinador Departament de Ciències Matemàtiques i Informàtica, Universitat de les Illes Balears Edifici Anselm Turmeda, Ctra. de Valldemossa km 7,5, 07122, Palma de Mallorca, Spain

    Francisco José Perales

  2. FEUP - Faculdade de Engenharia, Universidade do Porto, Rua Dr. Roberto Frias, 4200-465, Porto, Portugal

    Aurélio J. C. Campilho

  3. Departamento de Ciencias da la Computacíon e I.A., Universidad de Granada, E.T. S. Ing. Informática, 18071, Granada, Spain

    Nicolás Pérez de la Blanca

  4. Dept. System Engineering and Automation, Universitat Politècnica de Catalunya (UPC) Barcelona, Spain

    Alberto Sanfeliu

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© 2003 Springer-Verlag Berlin Heidelberg

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Castro, M.J., Díaz, W., Aibar, P., Domínguez, J.L. (2003). Prediction and Discrimination of Pharmacological Activity by Using Artificial Neural Networks. In: Perales, F.J., Campilho, A.J.C., de la Blanca, N.P., Sanfeliu, A. (eds) Pattern Recognition and Image Analysis. IbPRIA 2003. Lecture Notes in Computer Science, vol 2652. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-44871-6_22

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  • DOI: https://doi.org/10.1007/978-3-540-44871-6_22

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-40217-6

  • Online ISBN: 978-3-540-44871-6

  • eBook Packages: Springer Book Archive

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