Applied Intelligence

, Volume 12, Issue 1–2, pp 117–147

Application of Cascade Correlation Networks for Structures to Chemistry

  • Anna Maria Bianucci
  • Alessio Micheli
  • Alessandro Sperduti
  • Antonina Starita
Article

Abstract

We present the application of Cascade Correlation for structures to QSPR (quantitative structure-property relationships) and QSAR (quantitative structure-activity relationships) analysis. Cascade Correlation for structures is a neural network model recently proposed for the processing of structured data. This allows the direct treatment of chemical compounds as labeled trees, which constitutes a novel approach to QSPR/QSAR. We report the results obtained for QSPR on Alkanes (predicting the boiling point) and QSAR of a class of Benzodiazepines. Our approach compares favorably versus the traditional QSAR treatment based on equations and it is competitive with ‘ad hoc’ MLPs for the QSPR problem.

Cascade Correlation networks constructive algorithms gradient descent QSPR QSAR 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Copyright information

© Kluwer Academic Publishers 2000

Authors and Affiliations

  • Anna Maria Bianucci
    • 1
  • Alessio Micheli
    • 2
  • Alessandro Sperduti
    • 2
  • Antonina Starita
    • 2
  1. 1.Dipartimento di Scienze FarmaceutichePisaItaly
  2. 2.Dipartimento di InformaticaUniversità di PisaPisaItaly

Personalised recommendations