Combining PLS with GA-GP for QSAR
Chemometrics and Intelligent Laboratory Systems, 64 (1):
55--64 (2002)Abstract
partial least squares (PLS) improved by genetic
algorithm-genetic programming (GA-GP) is applied to
deal with functions for inner relationship in
quantitative structure-activity relationship (QSAR).
PLS is used to build a linear or nonlinear model
between the principal components and its activity, and
GA-GP is applied to regressions and equations. It
develops PLS models to increase the range of PLS
modelling. Using the inner relationship of polynomial
function, a set of 79 inhibitors of HIV-1 reverse
transcriptase, derivatives of a recently reported
HIV-1-specific lead: 1-(2-hydroxyethoxy)
methyl-6-(phenylthio) thymine (HEPT) was studied. The
obtained QSAR model shows high predictive ability,
rcv=0.900. It demonstrates that this method is
useful.