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Comparison between neural networks (NN) and principal component analysis (PCA): structure activity relationships of
Yuji Takahata1, Maria Cristina Andreazza Costa, Anderson Coser Gaudio
1Instituto de Química, Universidade Estadual de Campinas, CP 6154, Campinas, São Paulo, 13083-970, Brazil. taka@iqm.unicamp.br
Abstract:
The applicability of the neural network computer package PSDD (Perceptron Simulator for Drug Design/Perceptron-type Neural Network Simulator) in structure-activity relationship (SAR) studies was investigated. A group of 1,4-dihydropyridine derivatives was used in order to compare the PSDD results with those obtained previously with PCA. Calculated atomic and molecular descriptors using the semiempirical AM1 method were mainly used. It was shown that the predictive capability demonstrated by PSDD in SAR analysis were almost equivalent to that of PCA.
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