title: Molecular descriptor based on a molar refractivity partition using Randic-type graph-theoretical invariant.
abstract: 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.
authors.affiliation: Pharmaceutical Chemistry Center, Calle 200 y 21, Atabey, Playa, La Habana, Cuba.
authors.forename: J A
authors.initials: JA
authors.lastname: Padrón
authors.forename: R
authors.initials: R
authors.lastname: Carrasco
authors.forename: R F
authors.initials: RF
authors.lastname: Pellón
mesh_terms: 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
chemical_list: D008024:Ligands; D004364:Pharmaceutical Preparations