Quantum Chemical and Energy Descriptors Based Qsar Studies of Triazines Inhibiting Dihydrofolate Reductase

Mithilesh Tiwari, S. K. Singh, Lakshmi Gangwar

Abstract: Among all the 25 QSAR models PA 1 to PA 25, the number of good QSAR models is 10 whose regression coefficient is greater than 0.7. In all the best 10 QSAR models, heat of formation is common. It means the best descriptor to predict the activities are the heat of formation. Also, the predicted activity obtained by taking heat of formation as single descriptor possesses the good value of regression coefficient which is 0.721430.

Keywords: QSAR, Descriptors, triazines, Dihydrofolate reductase, Steric energy, Heat of formation