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...
| Main Authors: | , , |
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| Format: | Online |
| Language: | English |
| Published: |
BioMed Central
2012
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3545849/ |