Application of Cascade Correlation Networks for Structures to Chemistry

Abstract. We present the application of Cascade Correlation for structures to QSPR (quantitative structureproperty 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.

• Type: Journal
• Year: 2000
• Where: APIN
• Authors: Anna Maria Bianucci, Alessio Micheli, Alessandro Sperduti, Antonina Starita
• Keywords: APIN 2000, Cascade Correlation, QSPR, Quantitative Structureproperty Relationships