SIMCOMP Support Page Advanced Analysis of Chemical Information and Biological Pathways

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What is SIMCOMP ?

SIMCOMP is a software package with the following features:

• To annotate an atomic environmental property for each atom of a chemical compound
• To identify common substructures between two given compounds based on a graph comparison method
• To elucidate common substructures among two sets of compounds by the similar method
• To show the pairwise alignment of atoms from those computational results
• To evaluate statistical significance of similar substructures
• To cut out the specific entries from one flat database file
• To search similar compounds against a database file

Where to Get & How to Use

The latest version of SIMCOMP is 1.0.7.p (Date 2008/03/25),
and all source codes and a flat file of database are available.
Click here to kickstart, or check our download sites listed below:

• Download: SIMCOMP Sources
  
• Download: Compound file (KCF) at KEGG FTP
  

Affter installing, you can test many features of them.

Related Documents

• SIMCOMP User Manual
• Specification of KCF/Compound
• Specification of KEGG Atom

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Publications

• Hattori, M., Okuno, Y., Goto, S. and Kanehisa, M.
  "Development of a chemical structure comparison method for integrated analysis of chemical and genomic information in the metabolic pathways",
  Journal of the American Chemical Society, 125, 11853-11865 (2003)
• Hattori, M., Okuno, Y., Goto, S. and Kanehisa, M.
  "Heuristics for Chemical Compound Matching",
  Genome Informatics 14, 144-153 (2003)

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Other Resources and Services Related to Our Work in KEGG

• Database Resource
  • LIGAND: Database of Chemical Compounds and Reactions
  • PATHWAY: Pathway Information and Ortholog Group Tables

• DBGET Search
  • Search LIGAND (ENZYME, COMPOUND and REACTION)
  • Search ENZYME
  • Search COMPOUND
  • Search REACTION

• Search compound, drug or reaction with simcomp
  • Simcomp Search

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[ GenomeNet | KEGG | DBGET | LIGAND ]