Molecular descriptors are essential in mathematical chemistry for studying quantitative structure–property relationships (QSPRs), and topological indices a valuable source of information about molecular properties, such as size, cyclicity, branching degree, symmetry. Graph theory has played crucial role the development dominating parameters descriptors. A molecule graph, under graph isomorphism...

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...

A data set of 181 diverse anionic surfactants has been investigated to relate the logarithm of critical micelle concentration (cmc) to the molecular structure using Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA Pro) software. A fragment approach provided superior quantitative structure-property relationship (QSPR) models in terms of statistical characteristics and p...

The topological substructural molecular design (TOPS-MODE) approach is formulated as a tight-binding quantum-chemical method. The approach is based on certain postulates that permit to express any molecular property as a function of the spectral moments of certain types of molecular and environment-dependent energies. We use several empirical potentials to account for these intrinsic and extern...

A quantitative structure–property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes) using the van der Waals (vdW) surface area, SW / Å, calculated by the Monte Carlo method, as the molecular descriptor. The QSPR model developed from the subset of 63 alkanes (C1–C16), deemed as the...

CORAL (CORrelation And Logic) software can be used to build up the quantitative structure--property/activity relationships (QSPR/QSAR) with optimal descriptors calculated with the simplified molecular input line entry system (SMILES). We used CORAL to evaluate the applicability domain of the QSAR models, taking a model of bioconcentration factor (logBCF) as example. This model's based on a larg...

Quantitative structure-activity relationships (QSAR) relating biological activity to physiochemical descriptors have been successfully used for a number of years. It is also long recognized that pharmacokinetic parameters may play an important and even determinant role in drug action. This prompted several researchers to focus attention to pharmacokinetic parameters as potential descriptors in ...

Topological indices are a type of mathematical measure that relate to the atomic composition any straight forward finite graph. For quantitative structure-activity relationship (QSAR) and structure-property (QSPR) analyses [1]. The main aim this paper is find new bounds jump graph using some topological like Hyper Zagreb index, Nirmala Index, VL Index Forgotten index.The techniques used mathema...