Subgraphs of reduced chemical graphs as screens for substructure searching of specific chemical structures

Abstract

Reduced chemical graphs are descriptions of chemical structures which summarize certain structural features, for instance, the ring or chain nature of components, and conserve certain topological relationships. They have proved valuable in representing and searching generic chemical structure informa tion.

The generation of all subgraphs of one type of reduced chemical graph and their use as screens for substructure searching of databases of specific chemical structures are de scribed. The subgraphs have the potential to provide a single key for each substructure search query which comprises a single connected fragment, with possible advantages in an inverted file substructure search system. The methods and costs of generating the subgraphs, and their effectiveness in search, are assessed.