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Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity

Flavien Quintus, Olivier Sperandio, Julien Grynberg, Michel Petitjean, Pierre Tuffery
2009 BMC Bioinformatics  
Such Results demonstrate LigCSRre as a valuable tool for ligand-based screening.  ...  Conclusion: LigCSRre constitutes a new efficient and generic approach to the 3D similarity screening of small compounds, whose flexible design opens the door to many enhancements.  ...  Pothier for many useful discussions and advices for the use of regular expression combined with a similarity search.  ... 
doi:10.1186/1471-2105-10-245 pmid:19671127 pmcid:PMC2739202 fatcat:evphe4jxgjdhdjqbhm7d2sc7gi