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Artificial neural network prediction of the psychometric activities of phenylalkylamines using DFT-calculated molecular descriptors

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Author(s): MINA HAGHDADI | MOHAMMAD H. FATEMI

Journal: Journal of the Serbian Chemical Society
ISSN 0352-5139

Volume: 75;
Issue: 10;
Start page: 1391;
Date: 2010;
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Keywords: density functional theory | artificial neural network | multiple linear regression | quantitative structure–property relationship | phenylalkylamines

ABSTRACT
In the present work, a quantitative structure–activity relationship (QSAR) method was used to predict the psychometric activity values (as mescaline unit, log MU) of 48 phenylalkylamine derivatives from their density functional theory (DFT) calculated molecular descriptors and an artificial neural network (ANN). In the first step, the molecular descriptors were obtained by DFT calculation at the 6-311G level of theory. Then the stepwise multiple linear regression method was employed to screen the descriptor spaces. In the next step, an artificial neural network and multiple linear regressions (MLR) models were developed to construct nonlinear and linear QSAR models, respectively. The standard errors in the prediction of log MU by the MLR model were 0.398, 0.443 and 0.427 for training, internal and external test sets, respectively, while these values for the ANN model were 0.132, 0.197 and 0.202, respectively. The obtained results show the applicability of QSAR approaches by using ANN techniques in prediction of log MU of phenylalkylamine derivatives from their DFT-calculated molecular descriptors.
Affiliate Program     

Tango Jona
Tangokurs Rapperswil-Jona