SIMCOMP-SUBCOMP

SIMCOMP-SUBCOMP performs graph-based maximal common subgraph and subgraph isomorphism searches to identify chemical similarities and substructures and link compounds to KEGG PATHWAY and BRITE biological annotations for metabolic pathway interpretation.

Key Features:

• SIMCOMP: Performs chemical similarity searches using a graph-based method that identifies maximal common subgraph isomorphisms by locating maximal cliques within an association graph.
• SUBCOMP: Performs chemical substructure searches by applying methods for solving the subgraph isomorphism problem to identify specific substructures within compounds.
• Database Integration: Provides direct links to the KEGG PATHWAY and BRITE databases to associate chemical structures with biological meanings and metabolic networks.

Scientific Applications:

• Explore Metabolic Pathways: Link compounds to biochemical roles within metabolic networks using structural similarity and substructure matches mapped to KEGG PATHWAY.
• Interpret Biological Functions: Infer contributions of specific chemical substructures to biological functions via mappings to BRITE and KEGG annotations.
• Integrate Genomic and Chemical Data: Support analyses that combine chemical structure information with genomic context to interpret pathway-related biological significance.

Methodology:

SIMCOMP employs a graph-based approach to identify maximal common subgraph isomorphisms by locating maximal cliques within an association graph. SUBCOMP utilizes methods for solving the subgraph isomorphism problem to perform chemical substructure searches.