INVESTIGADORES
OKULIK Nora Beatriz
artículos
Título:
An optimal characterization of structure by means of several molecular connectivity and complexity indices
Autor/es:
J.A. MARINICH; F.P. MAGUNA; N. B. OKULIK; E.A. CASTRO
Revista:
POLISH JOURNAL OF CHEMISTRY
Editorial:
POLISH CHEMICAL SOC
Referencias:
Año: 2002 vol. 76 p. 589 - 600
ISSN:
0137-5083
Resumen:
An improved numerical procedure is presented in order to enhance the possibilities of fitting polynomial equations to predict log P data within the realm of the QSAR/QSPR theory. The use of real exponents instead of restricting to integer ones for the variables in the mathematical equations gives better results and a minor number of independent variables are needed to achieve a given accuracy degree. Some possible future extensions of the method are pointed out
