QSAR of benzene derivatives: comparison of classical descriptors, quantum theoretic parameters and flip regression, exemplified by phenylalkylamine hallucinogens

QSAR modeling of antimicrobial activity with some novel 1,2,4 triazole derivatives, comparison with experimental study

Our study performed upon an extended series of 28 compounds of 1,2,4-triazole derivatives that demonstrate substantial in vitro antimicrobial activities by serial plate dilution method, using quantitative structure-activity relationship (QSAR) methods that imply analysis of correlations and multiple linear regression (MLR); a significant collection of molecular descriptors was used e.g., Edge a...

Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives

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...

QSPR study on benzene derivatives to some physico-chemical properties by using topological indices

QSPR study on benzene derivatives have been made using recently introduced topological methodology. In this study the relationship between the Randic' (x'), Balaban (J), Szeged (Sz),Harary (H), Wiener (W), HyperWiener and Wiener Polarity (WP) to the thermal energy (Eth), heat capacity (CV) and entropy (S) of benzene derivatives is represented. Physicochemical properties are taken from the quant...

A QSAR Study of 2-carboxamide-1,4-di-N-oxide quinoxaline Derivatives

A set of density functional theory (DFT) calculations were performed on 2-carboxamide-1,4- di-N-oxide quinoxaline (2CdNOQ) derivatives. The optimized structure of these compounds in three forms was obtained. Some electronic parameters including dipole moment (μ),ionization potential (I), electron af finity (A), LUMO energy (εLUMO), HOMO energy (εHOMO),electronegativity (χ), hardness (η), ele...