This account summarizes Dr. Subhash Basak’s work in the field of molecular similarity. In particular, it looks at the development and application of quantitative molecular similarity analysis (QMSA) techniques using physicochemical properties, topological indices, and atom pairs as descriptors for developing structureor property-based similarity spaces and the use of a k-nearest neighbors (kNN)...

Laplace operators perturbed by meromorphic potential on the Riemann and separated type Klein surfaces are constructed and their indices are calculated by two different ways. The topological expressions for the indices are obtained from the study of spectral properties of the operators. Analytical expressions are provided by the Heat Kernel approach in terms of the functional integrals. As a res...

Let G and H be connected graphs. The tensor product G + H is a graph with vertex set V(G+H) = V (G) X V(H) and edge set E(G + H) ={(a , b)(x , y)| ax ∈ E(G) & by ∈ E(H)}. The graph H is called the strongly triangular if for every vertex u and v there exists a vertex w adjacent to both of them. In this article the tensor product of G + H under some distancebased topological indices are investiga...

L-valine is a glycogen-type amino acid regarded among the necessary mammalian acids. This an that essential for protein synthesis. N-salicylidene-L-valine gaining lot of attention because its unique structure and increased catalytic cytotoxic activity. We explore chain supramolecular dialkyltin complexes 2, 3, 4 to learn more about this features regarding topological indices. computed first sec...

Three new distance—based topological indices are described; two of them, D and D1 (mean distance topological indices, for any graphs, and for acyclic graphs, respectively) have a modest discriminating ability but may be useful for correlations, e. g. with octane numbers. The third index, J (average distance sum connectivity) is the least degenerate single topological index proposed till now. Th...

Let G be a graph and let mij(G), i, j ≥ 1, be the number of edges uv of G such that {dv(G), du(G)} = {i, j}. TheM -polynomial ofG is introduced withM(G;x, y) = ∑ i≤j mij(G)x y . It is shown that degree-based topological indices can be routinely computed from the polynomial, thus reducing the problem of their determination in each particular case to the single problem of determining the M -polyn...