a robust and reliable quantitative structure-property relationship (qspr) study was established to forecast the melting points (mps)  of a diverse and long set including 250 drug-like compounds. based on the calculated descriptors by dragon software package, to detect homogeneities and to split the whole dataset into training and test sets, a principal component analysis (pca) approach was used...

Antioxidants play an important role in the inhibition of the oxidative damage of the bio molecules. Flovonoids are known as potential antioxidants and are present in abundance in many of the fruits and vegetables besides being present in a large number of medicinal botanicals. A quantitative analysis of the antioxidant activity of Quercetin, Luteolin, Kaempherol and Taxifolin belonging to the f...

Abstract The molecular structure optimization and harmonic vibrational frequencies of nanocrystalline metal-free phthalocyanine were investigated using the density functional theory (DFT) implemented in Gaussian 09 program through B3LYP/6-311G basis set. Thermodynamic non-linear optical (NLO) characteristics, total dipole moment, HOMO–LUMO energies, natural population analysis (NPA), global che...

A combination of photocatalytic oxidation experiments and quantum mechanical calculations was used in order to describe the mechanism and the nature of the photocatalytic oxidation reactions of dinitronaphthalane isomers and interprete their reactivities within the framework of the Density Functional Theory (DFT). The photocatalytic oxidation reactions of three dinitronaphthalene isomers, 1,3-d...

binary logistic regression (blr) has been developed as non-linear models to establish quantitative structure- activity relationships (qsar) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basis of...

This article describes RegioSelectivity-Predictor (RS-Predictor), a new in silico method for generating predictive models of P450-mediated metabolism for drug-like compounds. Within this method, potential sites of metabolism (SOMs) are represented as "metabolophores": A concept that describes the hierarchical combination of topological and quantum chemical descriptors needed to represent the re...

A quantitative structure-activity relationship (QSAR) model on depuration rate constants (k(d)) of polychlorinated biphenyls (PCBs) in freshwater mussel Elliptio complanata was successfully constructed using electrotopological state indices (ESI) and partial least squares (PLS) regression. The cross validated Q2(cum) and the correlation coefficient R for the model were determined to be 0.845 an...