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  • Title: Molecular descriptor based on a molar refractivity partition using Randic-type graph-theoretical invariant.
    Author: Padrón JA, Carrasco R, Pellón RF.
    Journal: J Pharm Pharm Sci; 2002; 5(3):258-66. PubMed ID: 12553894.
    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.
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