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Chemical Class Query Development and Organization Process

Streamlining development of chemical queries, classification updates, and search enhancement for improved results sorting and organization. Focus on monosaccharides, oligosaccharides, rings, and open chains with IUPAC restrictions.

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Chemical Class Query Development and Organization Process

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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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