Ravi Kumar Srivastava, Ved Pra
Abstract
Descriptors, heat of formation, energy of HOMO, total energy, absolute hardness, global hardness and chemical potential in different combinations, have been used to develop QSAR models of inhibitors of enzyme alcohol dehydrogenase. The inhibitors are mainly derivatives of amides and pyrazoles,which are divided into two different sets. OneQSARmodel having the best predictive power is presented in each set. The correlation coefficient value is above 0.8 in first and above 0.9 in second set. The best combination of descriptors are heat of formation, total energy alongwith any two of the descriptors viz. energy of HOMO, chemical potential and global hardness.