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SAR and QSAR in Environmental Research, submitted. Variable Selection for QSAR by Artificial Ant Colony Systems

By Sergei Izrailev and Dimitris K. Agrafiotis


Derivation of quantitative structure-activity relationships usually involves computational models that relate a set of input variables describing the structural properties of the molecules for which the activity has been measured to the output variable representing activity. Many of the input variables may be correlated, and it is therefore often desirable to select an optimal subset of the input variables that results in the most predictive model. In this paper we describe an optimization technique for variable selection based on artificial ant colony systems. The algorithm is inspired by the behavior of real ants, which are able to find the shortest path between a food source and their nest using deposits of pheromone as a communication agent. The underlying basic self-organizing principle is exploited for the construction of parsimonious QSAR models based on neural networks for several classical QSAR data sets. Keywords: Artificial intelligence, machine learning, artificial ants, computer-assisted drug design, quantitative structure-activity relationships. 2 SAR and QSAR in Environmental Research, submitted

Year: 2011
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