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Application of the modelling power approach to variable subset selection for GA-PLS QSAR models
Salvador Sagrado1, Mark T D Cronin
1Departamento de Química Analítica, Universitat de València, C/Vicente Andrés Estellés s/n, E-46100 Burjassot, Valencia, Spain. sagrado@uv.es
Abstract:
A previously developed function, the Modelling Power Plot, has been applied to QSARs developed using partial least squares (PLS) following variable selection from a genetic algorithm (GA). Modelling power (Mp) integrates the predictive and descriptive capabilities of a QSAR. With regard to QSARs for narcotic toxic potency, Mp was able to guide the optimal selection of variables using a GA. The results emphasise the importance of Mp to assess the success of the variable selection and that techniques such as PLS are more robust following variable selection.
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