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    STUDIA CHEMIA - Issue no. 1 / 2010  
         
  Article:   MODELING OF BIOLOGICALLY ACTIVE MOLECULAR STRUCTURES.

Authors:  ERIKA TASNADI, GABRIEL KATONA, MIRCEA V. DIUDEA.
 
       
         
  Abstract:  In view of finding the best relationship between biological activity and structure using topological indices, a QSAR/QSPR study was performed on a set of 44 benzodiazepin-derivatives. In a similarity test, the highest scored structures were submitted to mono and multi linear regression analysis and the optimal model was drawn out. The activity of several newly designed by us structures, belonging to the same class of molecules, was predicted with the use of the title model.

Keywords: molecular modeling, biological activity, QSAR-QSPR
 
         
     
         
         
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