QSPR Modeling Of The Octanol/Water Partition Coefficient Of Alcohols By Means Of Optimization Of Correlation Weights Of Local Graph Invariants

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 setof 62 alcohols. Predictions are quite satisfactory and the n...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The journal of the Argentine Chemical Society 2004-07, Vol.92 (1-3), p.29-42
Hauptverfasser: Duchowicz, P.R., Castro, E. A., Toropov, A. A., Nesterova, A. I.
Format: Artikel
Sprache:eng ; por
Schlagworte:
CHEMISTRY, MULTIDISCIPLINARY
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung: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.
ISSN:0365-0375