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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 ta...
| Autores principales: | , , , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Springer
2009
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2820491/ https://www.ncbi.nlm.nih.gov/pubmed/20298518 http://dx.doi.org/10.1186/1758-2946-1-12 |