Many structure-property studies use graph theoretical indices that are based on the
topological properties of a molecule viewed as a graph. The main goal of topology is always …

In order to minimize expensive drug failures, is essential to determine potential activity,
toxicity and ADME problems as early as possible. In view of the large libraries of compounds …

We present a novel connectivity index for (molecular) graphs, called sum-connectivity index
and give several basic properties for this index, especially lower and upper bounds in terms …

This article provides an introduction to and review of the field of computer-aided molecular
design (CAMD). It is intended to be approachable for the absolute beginner as well as useful …

Zagreb indices were reformulated in terms of the edge-degrees instead of the vertex-
degrees as the original Zagreb indices. Three types of Zagreb indices were considered …

Polyphenolic compounds are bioactive substances widely distributed in the vegetable
kingdom. They act as natural antioxidants and their presence contributes to the color, flavor …

Despite the number of available chemicals growing exponentially, testing of their
toxicological and environmental behavior is often a critical issue and alternative strategies …

A novel graph theoretical invariant based on the spectral moments of the edge adjacency
matrix (E) is proposed. Spectral moments of the E matrix are used to describe seven …

Divided into five sections, this book offers 200 graph-theoretical matrices covering
adjacency and related matrices, distance and related matrices, incidence matrices, and …

This report considers the resistance distance as a recently proposed new intrinsic metric on
(molecular) graphs, and in particular, the sum R over resistance distances between all pairs …