An Optimal Characterization of Structure by Means of several Molecular Connectivity and Complexity Indices

(Received April 9th, 2001; revised manuscript November 21st, 2001) 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.