A Wrapper-Based Feature Selection Method for ADMET Prediction Using Evolutionary Computing

SOTO AXEL JUAN; CECCHINI ROCÍO LUJÁN; VAZQUEZ GUSTAVO ESTEBAN; PONZONI IGNACIO

LECTURE NOTES IN COMPUTER SCIENCE

Springer-Verlag Berlin Heidelberg

Lugar: Berlin Heidelberg; Año: 2008 vol. 4973 p. 188 - 199

0302-9743

Wrapper methods look for the selection of a subset of features or variables in a data set, in such a way that these features are the most relevant for predicting a target value. In chemoinformatics context, the determination of the most significant set of descriptors is of great importance due to their contribution for improving ADMET prediction models. In this paper, a comprehensive analysis of descriptor selection aimed to physicochemical property prediction is presented. In addition, we propose an evolutionary approach where different fitness functions are compared. The comparison consists in establishing which method selects the subset of descriptors that best predicts a given property, as well as maintaining the cardinality of the subset to a minimum. The performance of the proposal was assessed for predicting hydrophobicity, using an ensemble of neural networks for the prediction task. The results showed that the evolutionary approach using a non linear fitness function constitutes a novel and a promising technique for this bioinformatic application.