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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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BioMed Central
2012
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3545849/ https://www.ncbi.nlm.nih.gov/pubmed/23006594 http://dx.doi.org/10.1186/1758-2946-4-23 |