A hybrid feature selection algorithm for the QSAR problem

Abstract

In this paper we discuss a hybrid feature selection algorithm for the Quantitative Structure Activity Relationship (QSAR) modelling. This is one of the goals in Predictive Toxicology domain, aiming to describe the relations between the chemical structure of a molecule and its biological or toxicological effects, in order to predict the behaviour of new, unknown chemical compounds. We propose a hybridization of the ReliefF algorithm based on a simple fuzzy extension of the value difference metric. The experimental results both on benchmark and real world applications suggest more stability in dealing with noisy data and our preliminary tests give a promising starting point for future research. © Springer-Verlag Berlin Heidelberg 2006.