Molecular descriptor based on a molar refractivity partition using Randic-type graph-theoretical invariant.

J A Padrón; R Carrasco; R F Pellón

PubMed · 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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Chemistry, Pharmaceutical Computer Simulation Ligands Models, Chemical Models, Statistical Molecular Structure Pharmaceutical Preparations Quantitative Structure-Activity Relationship Structure-Activity Relationship Thermodynamics Journal Article Research Support, Non-U.S. Gov't

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J A Padrón, R Carrasco, R F Pellón. Molecular descriptor based on a molar refractivity partition using Randic-type graph-theoretical invariant.. https://pubmed.ncbi.nlm.nih.gov/12553894/

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