On Molecular Graph Comparison

Jenny      A. Melo; Edgar      Daza

Abstract

Since the last half of the nineteenth century, molecular graphs have been present in several branches of chemistry. When used for molecular structure representation, they have been compared after mapping the corresponding graphs into mathematical objects. However, direct molecular comparison of molecular graphs is a research field less explored. The goal of this mini-review is to show some distance and similarity coefficients which were proposed to directly compare molecular graphs or which could be useful to do so.

Keywords: Graph distance, graph similarity, molecular graph, molecular similarity, graph comparison, mapping, similarity coefficients, QSAR, QSPR, docking