INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
Alternative Algorithm for the Search of an Optimal Set of Descriptors in QSPR-QSAR Theories
Autor/es:
P. R. DUCHOWICZ; F. M. FERNÁNDEZ; E. A. CASTRO
Revista:
Communications in Mathematical and in Computer Chemistry (MATCH)
Referencias:
Año: 2006 vol. 55 p. 179 - 192
ISSN:
0340-6253
Resumen:
We propose an algorithm for the search of an optimal set of descriptors from a pool of such regression variables. Our approach requires a smaller number of linear regressions than the full search and produces almost identical results. As an illustrative example we model the melting points of 30 quinoxalines derivatives by means of several subsets of 14 descriptors each, generated by the Dragon 5 evaluation version.
