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Query Project

Query Project. Amanda Ullmer Mahd Nishtar July 16, 2012. Overview. Last Week: Modified and tested general Chemical Class queries and tabulated results. This Week: Organized additional query results based on initial creation and modification date, pre and post July 2011

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Query Project

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  1. Query Project Amanda Ullmer Mahd Nishtar July 16, 2012

  2. Overview • Last Week: • Modified and tested general Chemical Class queries and tabulated results. • This Week: • Organized additional query results based on initial creation and modification date, pre and post July 2011 • Further classification and development of scenarios • Suggestions to improve search

  3. Additional Results Sorted by Date

  4. Further Classifications • Rings • Simple (parent) monosaccharides • IUPAC restrictions – slight modification • Complex - extensive modification • Oligosaccharides • Open Chains • 3C Open Chains • 4C Open Chains • 5C and 6C Open Chains • Simple Remediation

  5. Rings – Query Templates Simple (Parent) Monosaccharides IUPAC-Restrictions – Slight modification

  6. Rings continued Complex – Extensive Modification Oligosaccharides

  7. Rings – Results • IUPAC – slight modification • Complex – Extensive Modification Simple (parent) • Oligosaccharides BGC 7GP A16 AG0

  8. Open Chain – Query Templates Simple C3 and C4 C5 and C6

  9. Open Chain – Results • C5 and C6 • C3 and C4 • All Simple D6P DSK 3DD X15 XUL LAI

  10. Site Suggestions • Taking advantage of annotations and additional search criteria • Specify “Includes” and “Excludes” based on “Chemical Component Type” in addition to Marvin Sketch SMILES input. • E.g. excluding “peptide-like”, “DNA-linking”

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