J A Padrón1, R Carrasco, R F Pellón. 1. Pharmaceutical Chemistry Center, Calle 200 y 21, Atabey, Playa, La Habana, Cuba.
Abstract
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.
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.
Authors: Anna V Gubskaya; Tiberius O Bonates; Vladyslav Kholodovych; Peter Hammer; William J Welsh; Robert Langer; Joachim Kohn Journal: Macromol Theory Simul Date: 2011-05-23 Impact factor: 1.530