Small Molecule Subgraph Detector (SMSD) toolkit

Syed Rahman, Matthew Bashton, Gemma L Holliday, Rainer Schrader, Janet M Thornton
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