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.
|Number of pages||14|
|Journal||Anales des la Asociacion Quimica Argentina|
|Publication status||Published - Jan 2004|
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