Abstract. Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. A graph is a ...

The pathogenesis of Alzheimer’s disease (AD) putatively involves a compromised blood-brain barrier (BBB). In particular, the importance of brain-to-blood transport of brain-derived metabolites across the BBB has gained increasing attention as a potential mechanism in the pathogenesis of neurodegenerative disorders such as AD, which is characterized by the aberrant polymerization and accumulatio...

We develop the idea that the use of ad hoc molecular descriptors in QSAR/QSPR studies is not an optimal solution. Instead, we propose to optimize these descriptors for the specific properties under study. In the case of topological indices (TIs) we propose the use of the generalized topological indices (GTIs), which account for several of the classical TIs in one single graph invariant. GTIs re...

Correlation of the octane number (ON) of heptane and octane isomers with various topological indices, Z, w, p, and B, was studied. For single parameter correlation the index B by Balaban and w by Wiener show good results, whereas for two-parameter correlation almost any combination among the above four indices was found to give relatively high r value. Further, by adding the third parameter the...

Muscular dystrophies are part of a group of degenerative diseases of the muscular system, which are characterized by muscle degeneration and structural changes at the neuromuscular junction. The most common form is Duchenne Muscular Dystrophy (DMD) (Whitehead et al., 2006), which affects approximately 1 in every 3500 live births (Balaban et al., 2005; Judge et al., 2005; Withehead et al., 2006;...

Among the vast number of polyhex graphs corresponding to polycyclic aromatic hydrocarbons several graphs are known to have a vexing property with respect to the perfect matching, or Kekulć structure counting problem." Examples are 12 and 23, which have the same number of starred I_I and unstarred IO I atoms but have no Kekule structure (See the left half of Figure 1). Further, both of them have...

abstract. topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. graph theory is a delightful playground for the exploration of proof techniques in discrete mathematics and its results have applications in many areas of sciences. a graph is a ...

Introduction. Xanthone glycosides have unique structures and properties. Many efforts focus on the search for C-glycoside derivatives of mangiferin with higher bioavailability. The application QSAR approach allows optimization novel xanthone desired characteristics. Aim. Using available descriptors chemical structure, physical-chemical properties, biological activity, analyze a sample set known...

An Euclidean graph associated with a molecule is defined by a weighted graph with adjacency matrix M = [dij], where for ij, dij is the Euclidean distance between the nuclei i and j. In this matrix dii can be taken as zero if all the nuclei are equivalent. Otherwise, one may introduce different weights for distinct nuclei. Balaban introduced some monster graphs and then Randic computed complexit...