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Template-based combinatorial enumeration of virtual compound libraries for lipids

A variety of software packages are available for the combinatorial enumeration of virtual libraries for small molecules, starting from specifications of core scaffolds with attachments points and lists of R-groups as SMILES or SD files. Although SD files include atomic coordinates for core scaffolds...

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Main Authors: Sud, Manish, Fahy, Eoin, Subramaniam, Shankar
Formato: Artigo
Idioma:Inglês
Publicado: BioMed Central 2012
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC3545849/
https://ncbi.nlm.nih.gov/pubmed/23006594
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-4-23
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