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.
|Autori interni:||BIANUCCI, ANNA MARIA PAOLA|
|Autori:||BIANUCCI A; A. MICHELI; A. SPERDUTI; A. STARITA|
|Titolo:||Application of Cascade Correlation Networks for Structures to Chemistry|
|Anno del prodotto:||2000|
|Digital Object Identifier (DOI):||10.1023/A:1008368105614|
|Appare nelle tipologie:||1.1 Articolo in rivista|