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Progress in Classification

Progress in Classification. Ya-Min Chi Sarah Goodman. Sugar. 5 Non-GAGs Drug (1) Capsular (1) “Edible” Sugar (3). Summary of Glycosaminoglycan Searches. AND search for combinations of two Chemical IDs that compose glycosaminoglycans.

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Progress in Classification

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  1. Progress in Classification Ya-Min Chi Sarah Goodman

  2. Sugar • 5 Non-GAGs • Drug (1) • Capsular (1) • “Edible” Sugar (3)

  3. Summary of Glycosaminoglycan Searches • AND search for combinations of two Chemical IDs that compose glycosaminoglycans. • AND search for SMILES string of hexosamine and hexuronic acid • AND search for SMILES string of carboxyl group and N-acetyl group.

  4. Chemical ID Search Results

  5. SMILES Searches Query results: heparin disaccharides and chondroitin disaccharides.

  6. SMILES Searches • Should have given all previous structures, plus new ones, but the query only returned some of the previous results.

  7. Sialic Acid • Search • Sialic Acid • 6 ligands • 150 entries • Neuramic Acid • 14 ligands • 70 entries • 208 Unique ids • 142 non-classified ids

  8. Spot Checking No-Link List 1BB7 1E7Y

  9. Nucleotide Searches • Sugars containing nucleotide ligands, such as ATP, ADP, AMP, NADP, NADPH • IDs used to search so far: NAP, NDP, ATP, ADP, FAD, GDP, AP, AND, ANP, AMP. • 66 PDB entries found so far • Ligands not yet searched: GTP, CTP, UDP, TTP

  10. Example Nucleotides GDP AMP NDP

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