Molecular descriptor based on a molar refractivity partition using Randic-type graph-theoretical invariant.
OBJECTIVE
Development of a novel semi-empirical descriptor (MR(chi) for molecular modelling.


METHODS
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.
Padrón
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Pharmaceutical Chemistry Center, Calle 200 y 21, Atabey, Playa, La Habana, Cuba.
Carrasco
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Pellón
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D002626:Chemistry, Pharmaceutical; D003198:Computer Simulation; D008024:Ligands; D008956:Models, Chemical; D015233:Models, Statistical; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D013329:Structure-Activity Relationship; D013816:Thermodynamics
D008024:Ligands; D004364:Pharmaceutical Preparations