a robust linear quantitative structure-property relationship (qspr) model has been constructed to model and predict the refractivity indices of 101 organic compounds as common halo-derivatives of normal paraffin by application of the structural descriptors combined with multiple linear regression (mlr) method. in the main part of this study, theoretical molecular descriptors were adopted from t...

This study presents some mathematical methods for estimating the critical properties of 40 different types of alkanes and their derivatives including critical temperature, critical pressure and critical volume. This algorithm used QSPR modeling based on graph theory, several structural indices, and geometric descriptors of chemical compounds. Multiple linear regression was used to estimate the ...

in this paper, the quantitative structure activity-relationship (qsar) of the ccr2b receptor inhibitors was scrutinized. firstly, the molecular descriptors were calculated using the dragon package. then, the stepwise multiple linear regressions (sw-mlr) and the genetic algorithm multiple linear regressions (ga-mlr) variable selection methods were subsequently employed to select and implement th...

In this paper, the quantitative structure activity-relationship (QSAR) of the CCR2b receptor inhibitors was scrutinized. Firstly, the molecular descriptors were calculated using the Dragon package. Then, the stepwise multiple linear regressions (SW-MLR) and the genetic algorithm multiple linear regressions (GA-MLR) variable selection methods were subsequently employed to select and implement th...

in this work quantitative structure activity relationship (qsar) methodology was applied for modeling and prediction of cellular response to polymers that have been designed for tissue engineering. after calculation and screening of molecular descriptors, linear and nonlinear models were developed by using multiple linear regressions (mlr) and artificial neural network (ann) methods. the root m...

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...

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...

OBJECTIVES To establish how the terms recommended by the European Commission to describe side-effect risk in patient information leaflets (PILs) influences expectations of side-effects and to identify factors associated with these side-effect expectations. DESIGN A cross-sectional online survey was carried out by a market research company. SETTING Data were collected in England between 18th...

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...