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...

This paper proposes novel descriptors that integrate information from multiple views of a 3D object, called Temporal Ensemble of Shape Functions (TESF) descriptors. The TESF descriptors are built by combining per-view Ensemble of Shape Functions (ESF) descriptors with Spatio-Temporal Appearance (STA) descriptors. ESF descriptors provide a compact representation of ten different shape functions ...

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...

PURPOSE To retrospectively determine whether a Bayesian network (BN) computer model can accurately predict the probability of breast cancer on the basis of risk factors and mammographic appearance of microcalcifications, to improve the positive predictive value (PPV) of biopsy, with pathologic examination and follow-up as reference standards. MATERIALS AND METHODS The institutional review boa...

New molecular descriptors based on statistical descriptions of the local ionization potential, local electron affinity and the local polarizability at the surface of the molecule are proposed. The significance of these descriptors has been tested by calculating them for the Maybridge database in addition to our set of 26 descriptors described previously. The new descriptors show little correlat...

OBJECTIVES To perform a comparative analysis of anthropometric data from Suruí, Xavánte and Wari' indigenous children under 60 months of age using the NCHS/1977 and the WHO/2005 growth curves. METHODS Anthropometric measurements followed standard procedures and the data obtained were converted into z scores using the Epi-Info (Version 3.4) and WHO-Anthro (Version Beta) softwares. The indices ...

A rational design of economically cost-effective chemical libraries as well as successful data mining during a process of drug discovery employs a vast array of the molecular descriptors. Despite the huge importance of this area of the research there is still a need for the further development of the simple, intuitive, easily calculable, specific and size-invariant parameters of the molecular s...

in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...