GIFI‐PLS: Modeling of Non‐Linearities and Discontinuities in QSAR

Abstract

This paper introduces to the QSAR community a novel method for modeling and understanding non-linear relationships between biological potency and chemical structure properties of molecules. The approach, GIFI-PLS, is based on ``binning'' of quantitative X-variables into categorical variables. Each categorical 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 improve.