QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants

P. R. Duchowicz, E. A. Castro, A. A. Toropov, A. I. Nesterova, O. M. Nabiev

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)29-42
Number of pages14
JournalAnales des la Asociacion Quimica Argentina
Volume92
Issue number1-3
Publication statusPublished - Jan 2004

ASJC Scopus subject areas

  • Chemistry(all)

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