A comparison of quantitative structure‐activity relationships for the effect of benzoic and cinnamic acids on Listeria monocytogenes using multiple linear regression, artificial neural network and fuzzy systems

A comparison of quantitative structure‐activity relationships for the effect of benzoic and... M.E. RAMOS‐NINO, C.A. RAMIREZ‐RODRIGUEZ, M.N. CLIFFORD AND M.R. ADAMS, 1997. The ability of artificial neural networks (ANN), fuzzy systems (FS) and multiple linear regression (MLR) to fit the biological activity surface describing the inhibition of Listeria monocytogenes by benzoic and cinnamic acid derivatives was compared. MLR and ANN were also compared for their ability to select the properties that best describe the biological activity of the compounds. The criteria used for comparing surface fits of all models were the coefficient of determination r2 and the standard deviation of the error, se. The ANN method gave a better correlation, r2= 0.96, compared with either MLR, r2= 0.81, or FS, r2= 0.92, and also a lower standard error, possibly indicating non‐linearity in the data. The ANN was shown to generalize better than MLR using the leave‐one‐out method. The ANN selection algorithm for the selection of the parameters that contributed most to the biological activity of the phenols (log K and pKa) agreed with the selected parameters of the MLR system. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Applied Microbiology Wiley

A comparison of quantitative structure‐activity relationships for the effect of benzoic and cinnamic acids on Listeria monocytogenes using multiple linear regression, artificial neural network and fuzzy systems

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Publisher
Wiley
Copyright
Copyright © 1997 Wiley Subscription Services, Inc., A Wiley Company
ISSN
1364-5072
eISSN
1365-2672
DOI
10.1111/j.1365-2672.1997.tb03569.x
Publisher site
See Article on Publisher Site

Abstract

M.E. RAMOS‐NINO, C.A. RAMIREZ‐RODRIGUEZ, M.N. CLIFFORD AND M.R. ADAMS, 1997. The ability of artificial neural networks (ANN), fuzzy systems (FS) and multiple linear regression (MLR) to fit the biological activity surface describing the inhibition of Listeria monocytogenes by benzoic and cinnamic acid derivatives was compared. MLR and ANN were also compared for their ability to select the properties that best describe the biological activity of the compounds. The criteria used for comparing surface fits of all models were the coefficient of determination r2 and the standard deviation of the error, se. The ANN method gave a better correlation, r2= 0.96, compared with either MLR, r2= 0.81, or FS, r2= 0.92, and also a lower standard error, possibly indicating non‐linearity in the data. The ANN was shown to generalize better than MLR using the leave‐one‐out method. The ANN selection algorithm for the selection of the parameters that contributed most to the biological activity of the phenols (log K and pKa) agreed with the selected parameters of the MLR system.

Journal

Journal of Applied MicrobiologyWiley

Published: Feb 1, 1997

References

  • A survey of Hammett substituent constant and resonance and field parameters
    Hansch, Hansch; Leo, Leo; Taft, Taft

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