QSPR Modeling Of The Octanol/Water Partition Coefficient Of Alcohols By Means Of Optimization Of Correlation Weights Of Local Graph Invariants
Pablo R. DuchowiczUNLP, La Plata, ArgentinaEduardo A. CastroUNLP, La Plata, ArgentinaAndrey A. ToropovUzbekistan Academy of Sciences, Tashkent, UzbekistanA.I. NesterovaUzbekistan Academy of Sciences, Tashkent, Uzbekistan
El Servicio de Difusión de la Creación Intelectual (National University of La Plata)repository2004en
ABI
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 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.
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