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    STUDIA CHEMIA - Issue no. 2 / 2004  
         
  Article:   TOPOLOGICAL DESCRIPTORS IN WEIGHTED MOLECULAR GRAPHS, APPLICATIONS IN QSPR MODELING.

Authors:  OLEG URSU, MIRCEA V. DIUDEA.
 
       
         
  Abstract:  Organic compounds containing heteroatoms or multiple bonds can be represented as vertex weighted and edge weighted molecular graphs. Different types of weighting schemes can be applied by computing parameter set containing each type of heteroatom. Topological descriptors derived from such weighting schemes are used to develop quantitative structure ľ property relationship (QSPR) models (property being the molar refraction) for a mixed set of alcohols, amines, and organic halides.  
         
     
         
         
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