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 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.
Original language | English |
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Pages (from-to) | 29-42 |
Number of pages | 14 |
Journal | Anales des la Asociacion Quimica Argentina |
Volume | 92 |
Issue number | 1-3 |
Publication status | Published - Jan 2004 |
ASJC Scopus subject areas
- Chemistry(all)