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 |
|---|---|
| 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)
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Duchowicz, P. R., Castro, E. A., Toropov, A. A., Nesterova, A. I., & Nabiev, O. M. (2004). QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants. Anales des la Asociacion Quimica Argentina, 92(1-3), 29-42.