GIFI-PLS: Modeling of non-linearities and discontinuities in QSAR

This paper introduces to the QSAR community a novel method for modeling and understanding non-linear relationships between biological potency and chem ical structure properties of molecules. The approach, GIFI-PLS, is based on "binning" of quantitative X-variables into categorical variables. Each cat egorical variable is then expanded into a set of linked 1/0 dummy variables , which enable modeling of non-linearity. By way of four QSAR data sets, it is demonstrated that GIFI-PLS is useful for modeling of non-linearity and discontinuity in QSAR, and that the predictive power of a QSAR model may im prove.