Small Molecule Subgraph Detector (SMSD) toolkit
نویسندگان
چکیده
منابع مشابه
Small Molecule Subgraph Detector (SMSD) toolkit
BACKGROUND 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 searchi...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2009
ISSN: 1758-2946
DOI: 10.1186/1758-2946-1-12