QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants

Abstract:

A particular approach based on the concept of flexible topological descriptors, the so called "Optimization of Correlation Weights of Local Graph Invariants",is applied to model the octanol/water partition coefficient of a representative setof 62 alcohols. Predictions are quite satisfactory and the numerical data improve previous results based on the application of a novel atomic-level-based AI topological descriptor. Some possible further extensions of the method arepointed out.

Año de publicación:

2004

Keywords:

Fuente:

scopus