Qspr Modeling of the Octanol/Water Partition Coefficient of Alcohols by Means of Optimization of Correlation Weights of Local Graph Invariants

A particular approach based on the concept of flexible topological descriptors, the so called 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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