In order to accurately simulate (13)C NMR spectra of hydroxy, polyhydroxy and methoxy substituted flavonoid a quantitative structure-property relationship (QSPR) model, relating atom-based calculated descriptors to (13)C NMR chemical shifts (ppm, TMS=0), is developed. A dataset consisting of 50 flavonoid derivatives was employed for the present analysis. A set of 417 topological, geometrical, a...

Quantitative structure-property relationship (QSPR) modeling is crucial in cheminformatics and computational drug discovery for predicting the activity of compounds. Topological indices are a popular molecular descriptor QSPR due to their ability concisely capture structural electronic properties molecules. Here, we investigate use curvilinear regression models analyze fibrates through topologi...

Chemical structures of organic compounds are characterized numerically by a variety of structural descriptors, one of the earliest and most widely used being the Wiener index W, derived from the interatomic distances in a molecular graph. Extensive use of such structural descriptors or topological indices has been made in drug design, screening of chemical databases, and similarity and diversit...

The support vector machine (SVM), as a novel type of learning machine, was used to develop a Quantitative Structure-Property Relationship (QSPR) model of the O-H bond dissociation energy (BDE) of 78 substituted phenols. The six descriptors calculated solely from the molecular structures of compounds selected by forward stepwise regression were used as inputs for the SVM model. The root-mean-squ...

In order to accurately simulate C NMR spectra of hydroxy, polyhydroxy and methoxy substituted flavonoid a quantitative structure–property relationship (QSPR) model, relating atom-based calculated descriptors to C NMR chemical shifts (ppm, TMS = 0), is developed. A dataset consisting of 50 flavonoid derivatives was employed for the present analysis. A set of 417 topological, geometrical, and ele...

The search for multivariate linear regression (MLR) in quantitative structure-property relationships (QSPR) is a hard problem, due to the dimension of the entire search space. A genetic algorithm (GA) was developed and assessed, to select proper descriptors for predicting the octan-1-ol/H2O partition coefficient of polychlorinated biphenyls. The GA was implemented as a Windows based FreePascal ...

Quantitative structure-property relationship (QSPR) for estimating the adsorption of aliphatic alcohols onto activated carbon were developed using substructural molecular fragments (SMF) method. The adsorption capacity of activated carbon (gr/100grC) for 150 aliphatic alcohols onto activated carbon (AC) is studied under equilibrium conditions. Forward and backwards stepwise regression variable ...

One of considerable topics in chemistry is surveying the quantitative structure-property relationship between the structure of a molecule and chemical, physical and biological properties of it(QSPR). For this purpose, the form of molecule must be coded according to numbers. A common method, for coding the molecule structure, is to assign a graph to the molecule, where the vertices are atoms of ...

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...

The vapour pressure is the most important property of an anthropogenic organic compound in determining its partitioning between the atmosphere and the other environmental media. The enthalpy of vaporisation quantifies the temperature dependence of the vapour pressure and its value around 298 K is needed for environmental modelling. The enthalpy of vaporisation can be determined by different exp...