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...

first principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (dft) method. computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. all calculations were performed using dmol3 code which is based on dft. the doubl...

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...

Mathematical structural invariants and quantum theoretical descriptors have been used extensively in quantitative structure-activity relationships (QSARs) for the estimation of pharmaceutical activities, biological properties, physicochemical properties, and the toxicities of chemicals. Recently our research team has explored the relative importance of various levels of chemodescriptors, i.e. t...

This paper presents the results of DFTanalysis and electron-structural coordination properties, boundary molecular orbitals descriptors global reactivity various forms glutamine, using quantum-chemical calculation.For MEP was calculated DFT/B3LYP program, basis 6-311G++(d,p) surface electrostatic potential constructed

First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...

A quantitative structure-activity relationship (QSAR) modeling of the antimalarial activity of two diverse sets of compounds for each of two strains D6 and NF54 of Plasmodium falciparum is presented. The molecular structural features of compounds are presented by molecular descriptors (geometrical, topological, quantum mechanical, and electronic) calculated using the CODESSA PRO software. Satis...

The chemical structure indices have a significant role in providing direction to the design of chemotherapeutic agents. These indices come from the experimental domain as well as through the computations. While the experimental properties of compounds have practical value, the indices from computational domain offer fast and economic inputs to simulations. This review article discusses various ...

Quantitative structure–activity relationships (QSARs) and quantitative structure–property relationships (QSPRs) rely on regression equations containing numerical descriptors of molecular structure. In constructing these models, highly correlated descriptors are sometimes excluded from the regression equations. Although this exclusion seems reasonable, in fact it can lead investigators to overlo...