In this work the electrooxidation half-wave potentials of some Benzoxazines were predicted from their structural molecular descriptors by using quantitative structure-property relationship (QSAR) approaches. The dataset consist the half-wave potential of 40 benzoxazine derivatives which were obtained by DC-polarography. Descriptors which were selected by stepwise multiple selection procedure ar...

in this paper, we investigate variation of the wavelength, intensity and polarization of the self-assembled inas/gaas quantum dots emission by microphotoluminescence spectroscopy at the liquid helium temperature. the microcavity wafer sample is grown by molecular beam epitaxy (mbe) and chemically etched into the micropillar structure (with elliptical cross section - long and short axis 2µm×1.5µ...

Quantitative structure-activity relationship and molecular docking studies were carried out on a series of quinazolinonyl analogues as anticonvulsant inhibitors. Density Functional Theory (DFT) quantum chemical calculation method was used to find the optimized geometry of the anticonvulsants inhibitors. Four types of molecular descriptors were used to derive a quantitative relation between anti...

A comparison of the performance of molecular descriptors of different types was conducted. The study was concentrated on determining which descriptors are included in the best linear multivariate regression models constructed for modeling various physicochemical properties (melting point, boiling point, refractive index, molar volume, and density) and biological activities (anaesthetic activity...

the quantitative structure-property relationship (qspr) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. molecular descriptors calculated from structure alone were used to represent molecular structures. a subset of the calculated descriptors selected using a genetic algorithm (ga) was used in the qspr model development...

In the pharmaceutical industry, the virtual screening of combinatorial libraries is used to rationally select compounds for biological testing from databases of hundreds of thousands of compounds. In addition to structural descriptors, such as fingerprints and pharmacophores, the application of relatively simple structural descriptors traditionally used in quantitative structure-activity studie...

This paper presents an analysis of entropy-based molecular descriptors. Specifically, we use real chemical structures, as well as synthetic isomeric structures, and investigate properties of and among descriptors with respect to the used data set by a statistical analysis. Our numerical results provide evidence that synthetic chemical structures are notably different to real chemical structures...

Cyclo-oxygenase 2 (COX2) inhibiting drugs were subjected to comparative quantitative structure activity relationship (QSAR) analysis with an attempt to derive and to understand the relationship between the biological activity and molecular descriptors by multiple regression analysis. The different drugs that inhibit cyclo-oxygenase 2 enzyme were compared instead of subjecting one drug and its d...

The quality of quantitative structure-activity relationship (QSAR) models depends on the quality of their constitutive elements including the biological activity, statistical procedure applied, and the physicochemical and structural descriptors. The aim of this study was to assess the comparative use of ab initio and semiempirical quantum chemical calculations for the development of toxicologic...

(Received April 21, 2010) ABSTRACT The full combinatorial search methodology has been used with a set of molecular connectivity indices plus five experimental parameters and the molar mass to extract the best descriptors for twelve properties of a set of organic solvents. The performance of the full combinatorial methodology is compared with the performance of the greedy search methodology obt...