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Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity
2009
BMC Bioinformatics
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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