We introduce several series of novel ZE-isomerism descriptors derived directly from two-dimensional molecular topology. These descriptors make use of a quantity named ZE-isomerism correction, which is added to the vertex degrees of atoms connected by double bonds in Z and E configurations. This approach is similar to the one described previously for topological chirality descriptors (Golbraikh,...

A recently published paper [T. Došlić, this journal 3 (2012) 25-34] considers the Zagreb indices of benzenoid systems, and points out their low discriminativity. We show that analogous results hold for a variety of vertex-degree-based molecular structure descriptors that are being studied in contemporary mathematical chemistry. We also show that these results are straightforwardly obtained by u...

There is an abundance of structural molecular descriptors of various forms that have been proposed and tested over the years. Very often different descriptors represent, more or less, the same aspects of molecular structures and, thus, they have diminished discriminating power for the identification of different structural features that might contribute to the molecular property, or activity of...

BACKGROUND Molecular descriptors and fingerprints have been routinely used in QSAR/SAR analysis, virtual drug screening, compound search/ranking, drug ADME/T prediction and other drug discovery processes. Since the calculation of such quantitative representations of molecules may require substantial computational skills and efforts, several tools have been previously developed to make an attemp...

The β-carboline derivatives are a large group of naturally-occurring and synthetic alkaloids which have awide spectrum of biological and pharmaceutical properties. The newly developed procedure called VolSurfhas been used to explore a significant correlation between the 3D molecular interaction fields (MIF) andphysicochemical and pharmacokinetic properties of a set of 30 β-carboline compounds a...

1031 Vertex-degree-based molecular structure descriptors of benzenoid systems and phenylenes IVAN GUTMAN* and BORIS FURTULA** Faculty of Science, University of Kragujevac, P. O. Box 60, 34000 Kragujevac, Serbia (Received 12 December 2011) Abstract. Several recently published papers report expressions for various vertex-degree-based molecular structure descriptors of benzenoid systems and phenyl...

In order to develop regression/classification models, QSAR analysis typically uses molecular descriptors as independent variables. The number of molecular descriptors has hugely increased over time and nowadays thousands of descriptors, able to describe different aspects of a molecule, can be calculated by means of dedicated software. However, when modelling a particular property or biological ...

Physical, chemical and biological properties are the ultimate information of interest for chemical compounds. Molecular descriptors that map structural information to activities and properties are obvious candidates for information sharing. In this paper, we consider the feasibility of using molecular descriptors to safely exchange chemical information in such a way that the original chemical s...

A set of 21 mutagenic aliphatic N-nitrosamines were subjected to a pattern recognition analysis using ADAPT software. Four descriptors based on molecular connectivity, geometry and sigma charge on nitrogen were capable of achieving a 100% classification using the linear learning machine or iterative least squares algorithms. Three descriptors were capable of a 90.5% and two descriptors of a 85....