BACKGROUND Molecular descriptors have been widely used to predict biological activities and physicochemical properties or to analyze chemical libraries on the basis of similarity. Although fingerprints and properties are generally used as descriptors, neither is perfect for these purposes. A fingerprint can distinguish between molecules, whereas a property may not do the same in certain cases, ...

A novel molecular descriptor index, viz., TG index, has been defined for modeling and estimation of detonation parameters of explosives. The index is simple to calculate, unique for each molecule and is applicable to the heteroatom containing species. The results of the correlation analyses of the TG index with the explosion data indicate that the TG index can be a very successful tool for pred...

Distance energy of a graph G is a recent energy-type invariants, defined as the absolute deviation of the eigenvalues of the distance matrix of G. It is a useful molecular descriptor in QSPR modelling, as demonstrated by Consonni and Todeschini in [MATCH Commun. Math. Comput. Chem. 60 (2008), 3–14]. We describe here the distance spectrum and energy of the join-based compositions of regular grap...

Molecular descriptors from atom weighted vectors (MD-AWV) are used in the prediction of aquatic toxicity of a large group of organic compounds of 392 benzene derivatives to the protozoo ciliate Tetrahymena pyriformis (log (IGC50) ). These descriptors are calculated using the MD-LOVIs software and various Aggregation Operators are examined with the aim comparing their performances in predicting ...

QSPR methods represent a useful approach in the drug discovery process, since they allow predicting in advance biological or physicochemical properties of a candidate drug. For this goal, it is necessary that the QSPR method be as accurate as possible to provide reliable predictions. Moreover, the selection of the molecular descriptors is an important task to create QSPR prediction models of lo...

Improved models for predicting viscosities at 20 °C were generated using three different methods for descriptor selection. Data set of 361 diverse organic molecules and their experimental viscosities were used for developing the models. Molecular properties are encoded by 822 initial descriptors computed by the CODESSA program. CODESSA, GFA and CROMRsel methods are capable of selecting good and...

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...

Abstract A topological descriptor is a mathematical illustration of molecular construction that relates particular physicochemical properties primary structure as well its depiction. Topological co-indices are usually applied for quantitative actions relationships (QSAR) and structures property (QSPR). descriptors which considered the noncontiguous vertex set. We study accompanying some renowne...