INIFTA   05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
Enhanced replacement method for molecular descriptors selection in QSAR-QSPR
Autor/es:
A.G. MERCADER; P.R. DUCHOWICZ; F.M. FERNÁNDEZ; E.A. CASTRO
Revista:
Chemom.Intell.Lab.Syst.
Referencias:
Año: 2007
Resumen:
Abstract We propose some advances to the Replacement Method (RM) algorithm for the search of an optimal set of molecular descriptors from a much greater pool of such regression variables. Our approach requires an extremely smaller number of linear regressions when compared to a full (exhaustive) search of parameters and produces almost identical results. This analysis was deduced from four different experimental full data sets and four sub datasets of 75 molecular descriptors each one. The algorithm reported here that was named Enhanced Replacement Method (ERM) resembles a simulated annealing procedure and reveals to outperform RM, increasing the number of linear regressions only to a small extent. The new algorithm was tested succesfuly in a database containig 63912 descriptors.