Qspr Modeling of the Octanol/Water Partition Coefficient of Alcohols by Means of Optimization of Correlation Weights of Local Graph Invariants
Francisco M. FernándezUniversidad Nacional de la PlataAndrey A. ToropovA.I. NesterovaUzbekistan Academy of SciencesO.M. NabievEduardo A. CastroUniversidad Nacional de La Plata - Departamento de Quimica
ABI
Abstract
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.
Topics
Citations and references
Cited by 00 references
Metrics — AkademScholar · Coming soon