Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review

The intuitive description of small and large molecules using graphs has led to an increasing interest in the application of graph concepts for describing, analyzing, and comparing small molecules as well as proteins. Graph theory is a well‐studied field and many applications are present in various scientific disciplines. Recent literature describes a number of successful applications to biological problems. One of the most applied concepts aims at finding a maximal common subgraph (MCS) isomorphism between two graphs. We review exact MCS algorithms, especially designed for graphs obtained from small and large molecules, and give an overview of their successful applications. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 68–79 DOI: 10.1002/wcms.5 This article is categorized under: Structure and Mechanism > Molecular Structures Computer and Information Science > Chemoinformatics Computer and Information Science > Computer Algorithms and Programming