Drug Discovery

Predictive potential of spectrum-based topological descriptors for measuring the π-electronic energy of benzenoid hydrocarbons with applications to boron triangular and boron α-nanotubes
In this paper, we determine the efficiency of all commonly occurring eigenvalues-based topological descriptors for measuring the …
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The Calculations of Topological Indices on Certain Networks
It is one of the core problems in the study of chemical graph theory to study the topological index of molecular graph and the internal …
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The Normalized Laplacians, Degree-Kirchhoff Index, and the Complexity of Möbius Graph of Linear Octagonal-Quadrilateral Networks
The normalized Laplacian plays an indispensable role in exploring the structural properties of irregular graphs. Let Ln8,4 represent a …
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Quality testing of distance-based molecular descriptors for benzenoid hydrocarbons
In this paper, we investigate the prediction power of all the well-known distance-based molecular structure descriptors in the …
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Resistance distance-based graph invariants and the number of spanning trees of linear crossed octagonal graphs
Resistance distance is a novel distance function, also a new intrinsic graph metric, which makes some extensions of ordinary distance. …
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Distance-based topological descriptors for measuring the π-electronic energy of benzenoid hydrocarbons with applications to carbon nanotubes
In this paper, we provide efficient regression models for correlating the π-electronic energies of carbon nanotubes and nanocones. …
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On topological properties of boron and boron-α nanotubes
A topological index is a numerical quantity correlating an important physicochemical property of a chemical compound. Study of such …
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Correlation between the Estrada index and π-electronic energies for benzenoid hydrocarbons with applications to boron nanotubes
In this article, we present an efficient computer-based computational technique to compute the energy and Estrada index of graphs. It …
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On the anti-Kekule number of k-polyomino system
The anti-Kekulé number of a graph G with a perfect matching, is defined to be the minimum number of edges that should be deleted such …
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A spectral characterization of the [Formula presented]-clique extension of the square grid graphs
In this paper we show that for integers [Formula presented], [Formula presented], any co-edge-regular graph which is cospectral with …
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