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

QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants. / Duchowicz, P. R.; Castro, E. A.; Toropov, A. A.; Nesterova, A. I.; Nabiev, O. M.

In: Anales des la Asociacion Quimica Argentina, Vol. 92, No. 1-3, 01.2004, p. 29-42.

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

@article{d21c3ed8dab6418e8a4d9a459287cbb2,

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

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.",

author = "Duchowicz, {P. R.} and Castro, {E. A.} and Toropov, {A. A.} and Nesterova, {A. I.} and Nabiev, {O. M.}",

year = "2004",

month = jan,

language = "English",

volume = "92",

pages = "29--42",

journal = "Anales des la Asociacion Quimica Argentina",

issn = "0365-0375",

publisher = "Asociacion Quimica Argentina",

number = "1-3",

}

TY - JOUR

T1 - QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants

AU - Duchowicz, P. R.

AU - Castro, E. A.

AU - Toropov, A. A.

AU - Nesterova, A. I.

AU - Nabiev, O. M.

PY - 2004/1

Y1 - 2004/1

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.

UR - http://www.scopus.com/inward/record.url?scp=33751316961&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33751316961&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:33751316961

VL - 92

SP - 29

EP - 42

JO - Anales des la Asociacion Quimica Argentina

JF - Anales des la Asociacion Quimica Argentina

SN - 0365-0375

IS - 1-3

ER -

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

Other files and links

Fingerprint

Cite this