Small Molecule Subgraph Detector (SMSD) toolkit

@inproceedings{Rahman2009SmallMS,
  title={Small Molecule Subgraph Detector (SMSD) toolkit},
  author={Syed Asad Rahman and Matthew Bashton and Gemma L. Holliday and Rainer Schrader and Janet M. Thornton},
  booktitle={J. Cheminformatics},
  year={2009}
}
BackgroundFinding one small molecule (query) in a large target library is a challenging task in computational chemistry. Although several heuristic approaches are available using fragment-based chemical similarity searches, they fail to identify exact atom-bond equivalence between the query and target molecules and thus cannot be applied to complex chemical similarity searches, such as searching a complete or partial metabolic pathway.In this paper we present a new Maximum Common Subgraph (MCS… CONTINUE READING
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References

Publications referenced by this paper.
SHOWING 1-10 OF 44 REFERENCES

Kodierung enzymatischer Reaktionen

VIEW 6 EXCERPTS
HIGHLY INFLUENTIAL

From genomics to chemical genomics: new developments in KEGG

  • Nucleic Acids Research
  • 2006
VIEW 6 EXCERPTS
HIGHLY INFLUENTIAL

Enumerating all connected maximal common subgraphs in two graphs

  • Theor. Comput. Sci.
  • 2001
VIEW 7 EXCERPTS
HIGHLY INFLUENTIAL

A note on the problem of reporting maximal cliques

  • Theor. Comput. Sci.
  • 2008
VIEW 5 EXCERPTS
HIGHLY INFLUENTIAL

An algorithm for reporting maximal c-cliques

  • Theor. Comput. Sci.
  • 2005
VIEW 5 EXCERPTS
HIGHLY INFLUENTIAL