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QSAR Models of Triazine Derivatives Developed Using Quantum-Chemical Energy Descriptors and Topological Descriptors : A Comparative Study

QSAR Models of 25 derivatives of triazine have been developed using quantum chemical and energy descriptors and topological descriptors. The quantum chemical and energy descriptors used are a combination of heat of formation, steric energy, total energy and LUMO energy. The topological descriptors have a combination of connectivity index, shape index, molar refractivity and conformation minimum energy. It was observed that quantum chemical and energy descriptors are able to produce more reliable QSAR model as compared to topological descriptors.