Combining nonlinear PLS with the numeric genetic algorithm for QSAR
In this paper, a new algorithm, the nonlinear PLS improved by the numeric genetic algorithm, called NPLSNGA, is applied to deal with nonlinear functions for inner relationship in QSAR. The NGA is used twice in NPLSNGA, once for nonlinear regression, and the other use is for nonlinear equations. Using the inner relationship of quadratic polynomial function, the fungicidal activity of a series of O-ethyl-N-isopropylphosphoro (thioureido) thioates was studied. The results are superior to the results of the reference. In QSAR of carboquinon derivatives and an anticarcinogenic drug for clinical media, the inner relation of sigmoid function was used. The results are equivalent to the results of ANN. (C) 1999 Elsevier Science B.V. All rights reserved.
numeric genetic algorithm qsar npls nonlinear modeling