IDENTIFICATION OF NEW HIV-1 PROTEASE INHIBITORS BY MULTIPLE LINEAR REGRESSION (MLR) AND PHYSICO-CHEMICAL DESCRIPTORS

In the present work in mathematical modeling, quantitative structure activity relationship (QSAR) studies were performed on some 5, 6-dihydro-2-pyrones derivatives using statistical work. Using only 4 topological and physico-chemical molecular descriptors, we have achieved 84.81% correct classification of the compounds with and without its activity. 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=0.9209, R-2 =O.8481, PRESS=0.7312, R-cv(2)= 0.8210, S-PRESS = 0.2074). The results are discussed in the light of the main factors that influence the inhibitory activity of the HIV-1 protease.