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...

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Detalles Bibliográficos
Autores principales: Rahman, Syed Asad, Bashton, Matthew, Holliday, Gemma L, Schrader, Rainer, Thornton, Janet M
Formato: Texto
Lenguaje:English
Publicado: Springer 2009
Materias:
Software
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

Internet

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

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