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Small Molecule Subgraph Detector (SMSD) toolkit
2009
Journal of Cheminformatics
Finding 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.
doi:10.1186/1758-2946-1-12
pmid:20298518
pmcid:PMC2820491
fatcat:s4zwn2whrfgabjstrhidpxzcvq