Graph representations of molecular similarity measures based on topological resolution

Abstract

Graph representations of families of topologies are introduced for a concise description of hierarchies of topologies involved in Resolution-Based Similarity Measures of molecules within a topological context. In the general case of partially ordered families of topological spaces involved in the characterization of similarity relations within large families of molecules, for example, those in pharmaceutical databases, these graphs provide a global characterization of the databases. The newly introduced graph representations also serve as tools for compatibility assessment for database mergers, for example, if the accumulated data in the information systems of two pharmaceutical companies are combined.