Molecular descriptor based on a molar refractivity partition using Randic-type graph-theoretical invariant
- PMID: 12553894
Molecular descriptor based on a molar refractivity partition using Randic-type graph-theoretical invariant
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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