Variable selection methods : an introduction

In order to develop regression/classification models, QSAR analysis typically uses molecular descriptors as independent variables. The number of molecular descriptors has hugely increased over time and nowadays thousands of descriptors, able to describe different aspects of a molecule, can be calculated by means of dedicated software. However, when modelling a particular property or biological activity, it is reasonable to assume that only a small number of descriptors is actually correlated to the experimental response and is, therefore, relevant for building the mathematical model of interest.

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