Application of the modelling power approach to variable subset selection for GA-PLS QSAR models.
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.
Sagrado
Salvador
S
Departamento de Química Analítica, Universitat de València, C/Vicente Andrés Estellés s/n, E-46100 Burjassot, Valencia, Spain. sagrado@uv.es
Cronin
Mark T D
MT
D000465:Algorithms; D016018:Least-Squares Analysis; D008954:Models, Biological; D021281:Quantitative Structure-Activity Relationship