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    STUDIA CHEMIA - Issue no. 4 / 2014  
         
  Article:   QSAR STUDIES ON DERIVATIVES OF RESVERATROL.

Authors:  MIRCEA V. DIUDEA.
 
       
         
  Abstract:  A set of 40 resveratrol derivatives, downloaded from the PubChem database, was submitted to a QSAR study, following Diudea’s algorithm, involving the hypermolecule concept, in a procedure similar to that of the „alignment” of drug molecules to the biological receptors. The best models describing log P of this set of resveratrols were validated by the leave-one-out procedure, in the external test set and in a new version of prediction by using clusters of similar molecules. The structures have been optimized at HF 6-31G(d,p) level of theory. Topological indices have been computed by TOPOCLUJ software.

Keywords: resveratrol, QSAR, hypermolecules, log P.
 
         
     
         
         
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