Drug Discovery

An efficient computational technique for degree and distance based topological descriptors with applications
Quantitative structure-activity and structure-property associations of natural systems require terminologies for their topological …
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Valency-based topological descriptors of chemical networks and their applications
A topological descriptor/index (or molecular structure descriptor) is a numerical value associated with chemical constitution for …
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Distance property of chemical graphs
We have developed a rigorous computational technique to compute exact analytic expressions for a number of distance-based topological …
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Further results on computation of topological indices of certain networks
There are various topological indices such as degree based topological indices, distance based topological indices and counting related …
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Computing distance-based topological descriptors of complex chemical networks: New theoretical techniques
Structure-based topological descriptors/indices of complex chemical networks enable prediction of physico-chemical properties and the …
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Graphs with two main and two plain eigenvalues
In this note, we study graphs with two main and two plain eigenvalues. Besides some other characterization results, we characterize the …
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A note on graphs with exactly two main eigenvalues
In this note, we consider connected graphs with exactly two main eigenvalues. We will give several constructions for them, and as a …
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Hypercubes are determined by their distance spectra
We show that the d-cube is determined by the spectrum of its distance matrix.
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On bipartite edge frustration of carbon and boron nanotubes
The measure of bipartivity is one of the important topological and structural property which describes the chemical stability of …
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On degree-based and frustration related topological indices of single-walled titania nanotubes
In theoretical and computational chemistry, a molecular descriptor is a numerical representation of a chemical structure while a …
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