RESUMO

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.

Assuntos

Modelos Químicos , Estrutura Molecular , Química Farmacêutica , Simulação por Computador , Ligantes , Modelos Estatísticos , Preparações Farmacêuticas/química , Relação Quantitativa Estrutura-Atividade , Relação Estrutura-Atividade , Termodinâmica