Molecular descriptor based on a molar refractivity partition using Randic-type graph-theoretical invariant.
J Pharm Pharm Sci
; 5(3): 258-66, 2002.
Article
em En
| MEDLINE
| ID: mdl-12553894
PURPOSE: Development of a novel semi-empirical descriptor (MR(chi) for molecular modelling. METHOD: The index is based on a molar refractivity partition using Randictype graph-theoretical invariant. RESULTS: This hybrid index describes not only the London dispersive forces in a ligand fragment related to the molar refractivity but also structural features of the molecule It is also applicable in Quantitative Structure-Activity Relationship (QSAR) and Quantitative Structure-Property Relationship (QSPR) studies. CONCLUSIONS: The method is convenient and can discriminate between isomers.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Estrutura Molecular
/
Modelos Químicos
Tipo de estudo:
Risk_factors_studies
Idioma:
En
Revista:
J Pharm Pharm Sci
Assunto da revista:
FARMACIA
/
FARMACOLOGIA
Ano de publicação:
2002
Tipo de documento:
Article
País de afiliação:
Cuba
País de publicação:
Suíça