objective: the aim of this study was to estimate the cheminformatics and qualitative structure-activity relationship (qsar) of cinnamaldehyde and eugenol. the effects of cinnamaldehyde and eugenol on the viability, doubling time and adipogenic or osteogenic differentiations of human adipose-derived mesenchymal stem cells (hascs) were also investigated.  materials and methods: qsar and toxicity ...

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...

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...

it is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. quantitative structure – activity relationship (qsar) studies and quantitative structure –property relationship (qspr) studies are active areas of chemical research that focus on the nature ofthis dependency. topological indices are the numerical value associated with chemical constitution...

Genetic algorithm and partial least square (GA-PLS), the kernel PLS (KPLS) and Levenberg-Marquardt artificial neural network (L-M ANN) techniques were used to investigate the correlationbetween retention time (RT) and descriptors for 15 nanoparticle compounds which obtained by thecomprehensive two dimensional gas chromatography system (GC x GC). Application of thedodecanethiol monolayer-protect...

the quantitative structure–activity relationship of a series of novel thiazoline derivatives with anticancer activity has been studied by using the density functional theory by b3lyp/ 6-31g. descriptors of quantum mechanics of 21 thiazoline derivatives with known activity were obtained. multiple linear regressions were employed to model the relationships between molecular descriptors and biolog...

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...

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...