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Original Articles Open Access
QSAR models have been developed to predict the activities in terms of log 1/C for 62 triazine derivatives synthesized by Baker with the help of quantum chemical and energy descriptors viz. heat of formation, steric energy, total energy, HOMO energy, LUMO energy, absolute hardness and electronegativity. Best QSAR has been developed using the descriptors heat of formation, steric energy, total energy and LUMO energy with regression coefficient 0.971913 and cross-validation coefficient 0.788624. Descriptors which are alone capable to produce good QSAR models are heat of formation, steric energy and total energy. QSAR model developed using heat of formation or steric energy or total energy in any combination provides very reliable QSAR model.
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Author(s): P P Singh S B Sharma Kalpana Singh
Heat of formation, Multilinear regression, QSAR, Steric energy, Total energy, PM3, Triazine., triazine derivatives