Resumen

DUCHOWICZ, P.R.; CASTRO, E. A.; TOROPOV, A. A.  y  NESTEROVA, A. I.. QSPR Modeling Of The Octanol/Water Partition Coefficient Of Alcohols By Means Of Optimization Of Correlation Weights Of Local Graph Invariants. An. Asoc. Quím. Argent. [online]. 2004, vol.92, n.1-3, pp.29-42. ISSN 0365-0375.

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.

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