Nonlinear PLS Improved by Numeric Genetic Algorithm for QSAR Modelling

Abstract

Abstract: Amethod-numeric genetic algorithm (NGA) combined with nonlinear PLS (NPLS) is proposed in this paper. NPLSis improved and the obvious prediction model can be obtained. This algorithm can deal with all kinds of nonlinear function relations. Exponen-tial, logarithmic, reciprocal and sigmoid functional formula are obtained. It is especially suitable to deal with the complicated nonlinear problem-complex structure and property relations. In this paper it is applied to solve the fungicidal activity of aseries of O-ethyl-N-isopropyl phosphoro(thioureido)thioates. It is compared with stepwise regression and PLS.The results of the correlation coefficient (R) and the standard residual (S_y

Key words: Quantitative structure-activity relationship, Nonlinear PLS, Numeric genetic algorithm

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HE Mei, LI Tong-Hua, CONG Pei-Sheng. Nonlinear PLS Improved by Numeric Genetic Algorithm for QSAR Modelling[J]. Chem. J. Chinese Universities, 1997, 18(6): 854.

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Nonlinear PLS Improved by Numeric Genetic Algorithm for QSAR Modelling

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