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 “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 th...
Guardado en:
| Autores principales: | , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2004
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/164019 |
| Aporte de: |
| Sumario: | 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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