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...

Experimental data of partial molar volumes of amino acids and small peptides were compiled from several publications and enabled us to perform a predicative analysis based on quantitative structure-property relationships (QSPR). Based on the simplest level of the descriptors, the new method has high accuracy and was found to be more reliable when compared to the latter QSPR method based on topo...

a quantiatative structure property relationship (qspr) treatment was used to a data set consisting of diverse 3-hydroxypyridine-4-one derivatives to relate the logarithmic function of octanol:water partition coefficients (denoted by log p o/w )  with theoretical molecular descriptors. evaluation of a test set of 6 compounds with the developed partial least squares (pls) model revealed that this...

Chemical structures are mathematically modeled using chemical graphs. The graph invariants including algebraic polynomials and topological indices related to the structure of molecules. Hosoya polynomial is a distance based closed form several indices. This article devoted compute two different atomic configurations (C4C8(R) C4C8(S)) C4C8 Carbon Nanosheets. nanosheets most stable, flexible unif...

Most of the molecular graphs in area mathematical chemistry are irregular. Therefore, irregularity measure is a crucial parameter chemical graph theory. One such that has recently been proposed ve-degree index (irrve). Quantitative structure property relationship (QSPR) analysis explores capability an to model numerous properties molecules. We investigate usefulness irrve predicting different p...

This study aims at the evaluation of available QSAR/QSPR models for PFAS and highlights gaps defines further challenges related to applying computational methods predicting activity properties PFAS.

The spectral moments of the edge adjacency matrix recently have been successfully employed in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies of alkanes, alkyl halides, benzyl alcohols, and cycloalkanes.1-3 In this work we examined spectral moments of the edge adjacency matrix of benzenoid hydrocarbons. We designed combinatoria...

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...