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

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

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

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)

Cite this

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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.",

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AU - Castro, E. A.

AU - Toropov, A. A.

AU - Nesterova, A. I.

AU - Nabiev, O. M.

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N2 - 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.

AB - 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.

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

Abstract

ASJC Scopus subject areas

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