Bahram Hemmateenejad

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A QSAR algorithm, principal component-genetic algorithm-artificial neural network (PC-GA-ANN), has been applied to a set of newly synthesized calcium channel blockers, which are of special interest because of their role in cardiac diseases. A data set of 124 1,4-dihydropyridines bearing different ester substituents at the C-3 and C-5 positions of the(More)
A genetic algorithm-based artificial neural network model has been developed for the accurate prediction of the blood-brain barrier partitioning (in logBB scale) of chemicals. A data set of 123 logBB (115 old molecules and 8 new molecules) of a diverse set of chemicals was chosen in this study. The optimum 3D geometry of the molecules was estimated by the(More)
Three-way analyses of quantum topological molecular similarity descriptors were used for quantitative structure property relationship modeling of the acidity constant of some phenol derivatives. A three-way data was built for different molecules by constructing a data matrix for each molecule. The matrix was produced by considering different bonds in each(More)
The usefulness of a novel type of electronic descriptors called quantum topological molecular similarity (QTMS) indices for describing the quantitative effects of molecular electronic environments on the O-methylation kinetic of substituted phenols has been investigated. QTMS theory produces for each molecule a matrix of descriptors, containing bond (or(More)
A central question is how the conformational changes of proteins affect their function and the inhibition of this function by drug molecules. Many enzymes change from an open to a closed conformation upon binding of substrate or inhibitor molecules. These conformational changes have been suggested to follow an induced-fit mechanism in which the molecules(More)
The effects of the structural features of some 4,5-dichloroimidazolyl-1,4-dihydropyridine on their calcium channel antagonist activity have been studied using molecular modeling and quantitative structure activity-relationship analysis. Both symmetrical and asymmetrical dihydropyridine derivatives were used. AM1 semi-empirical quantum chemical calculation(More)
3-Hydroxypyridine-4-one derivatives have shown good inhibitory activity against bacterial strains. In this work we report the application of MOLMAP descriptors based on empirical physicochemical properties with genetic algorithm partial least squares (GA-PLS) and counter propagation artificial neural networks (CP-ANN) methods to propose some novel(More)
The performances of the three novel QSAR algorithms, principal component-artificial neural network modeling method combining with three factor selection procedures named eigenvalue ranking, correlation ranking, and genetic algorithm (ER-PC-ANN, CR-PC-ANN, PC-GA-ANN, respectively), are compared by application of these model to the prediction of the(More)