QSPR Modeling Of The Octanol/Water Partition Coefficient Of Alcohols By Means Of Optimization Of Correlation Weights Of Local Graph Invariants
Pablo R. Duchowicz, Eduardo Alberto Castro, Andrey Andreevich Toropov, A.I. Nesterova · El Servicio de Difusión de la Creación Intelectual (National University of La Plata) · 2004
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 set of 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 are pointed out.