QSAR Studies of Benzamidine derivatives Using Graph Theory And Multilinear Regression Analysis

Publication Date : 30/04/2015


Author(s) :

Kumar Nandan , Md. Belal Ahmad , Kumar Ranjan , Baidyanath Sah.


Volume/Issue :
Volume 1
,
Issue 4
(04 - 2015)



Abstract :

In the present work in mathematical modeling, graph theory based quantitative structure activity relationship (QSAR) studies were performed on some benzamidine derivatives using statistical work. Graph theory was successfully applied in developing a relationship between chemical structure and biological activity. The regression analysis of the data has shown that the activities of the compound can be modeled excellently in tri-parametric model. A heurisimatedtic algorithm selects the best multiple linear regression(MLR) equation showed the correlation between the observed values and the estimated values of activity is very good (R= 0.9945, R2 = O.9889, PRESS= 0.2223, R_cv^2= 0.9888, SPRESS = 0.1144). The results are discussed critically.


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