Elham Esmaeili

[ 1 ] - QSAR models to predict physico-chemical Properties of some barbiturate derivatives using molecular descriptors and genetic algorithm- multiple linear regressions

In this study the relationship between choosing appropriate descriptors by genetic algorithm to the Polarizability (POL), Molar Refractivity (MR) and Octanol/water Partition Coefficient (LogP) of barbiturates is studied. The chemical structures of the molecules were optimized using ab initio 6-31G basis set method and Polak-Ribiere algorithm with conjugated gradient within HyperChem 8.0 environ...