How do centrality measures help to predict similarity patterns in molecular chemical structural graphs?

Abstract

The proposed work uses centrality measures based heuristic method to improve the efficiency of the solution for the similarity search problem in molecular chemical graphs by effectively identifying central candidate or representative candidate nodes, which simplify the complex processes involved while detecting a large-sized maximal common connected edge subgraph. After analyzing the structure of the two input molecular chemical graphs, a Tensor Product graph is created. This newly built graph is further analyzed to get the similarity pattern of the input graphs. It is an open problem to decide which centrality measure selects the best central candidate node in Tensor Product graphs to get a large maximal common connected edge graph. Since each centrality measure is analyses, the given graph is uniquely based on its own specific aspects. The proposed work offers directions on using various centrality measures to determine a big-sized maximal common connected subgraph for two molecular chemical input graphs. It also analyses seven centrality measures to select the best candidate node in the Tensor Product graph of two input chemical molecular graphs. Based on the obtained results, the betweenness centrality and degree centrality measures exclusively help to get large-sized similarity patterns.

Keywords

• Centrality measures
• Similarity search in molecular chemical graphs
• Betweenness centrality
• Degree centrality