In this study, gene expression programming (GEP), a novel genetic algorithm, is used to developquantitative model as potential screening mechanism for mineral crystal lattice energy for the firsttime. Eight descriptors, including ionic radius, charges, effective nuclear charges and principalquantum number, are selected to establish this model. A nonlinear quantitative structure-...

Topological indices play an important role in Mathematical Chemistry especially in the quantitative structure-property relationship (QSPR) and quantitative structureactivity relationship (QSAR). Recent research indicates that the augmented Zagreb index (AZI) possess the best correlating ability among several topological indices. The main purpose of the current study is to establish some mathema...

The disease that involves abnormal cell growth and spreads through the surrounding tissues damaging other parts of body is cancer. Breast cancer most common one out many types. Women are affected by breast either hormonal changes or genetic occur in DNA. As a life-threatening disease, it necessary for further studies to gear up fighting deadliest disease. In this work, detailed study made on oc...

The quantitative structure–property relationship (QSPR) method is used to develop the correlation between structures of crude oil hydrocarbons (80 compounds) and their boiling point and water solubility. Sub-structural molecular fragments (SMF) calculated from structure alone were used to represent molecular structures. A subset of the calculated fragments selected using stepwise regression (fo...

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...

The reliability of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models is often difficult to assess due to the problems of accessing the tools and data used to build the models. We present here BioPPSy, which aims to fill this gap by providing an easy-to-use open-source software platform. We demonstrate the program capabilities by c...

A data set comprising of the selectivity index of pentachlorophenol-imprinted polymers against 53 pentachlorophenol and related compounds was obtained from the excellent work of Baggiani et al. Molecular descriptors of the phenol compounds were calculated with EDRAGON to obtain a total of 1,666 descriptors spanning 20 categories of molecular properties. Multivariate analysis of the data set was...

Group electronegativities, which take into account the influence of chemical environment, are calculated. Equilibrium electronegativity is defined on the basis of group electronegativity. Using relative bond lengths and equilibrium electronegativies, we create a novel semiempirical topological descriptor, Nt. A quantitative structure-property relationship (QSPR) model is subsequently developed ...