1 / 14

Internship Progress (Part 2)

Internship Progress (Part 2). Mahd Nishtar Amanda Ullmer July 9, 2012. Overview . Internship Goal: Identify saccharides in chemical component dictionary. Last Week: Construct queries based on verified protein-based carbohydrate list in Kim Henrick’s list. This Week:

kelvin
Download Presentation

Internship Progress (Part 2)

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Internship Progress (Part 2) Mahd Nishtar Amanda Ullmer July 9, 2012

  2. Overview • Internship Goal: • Identify saccharides in chemical component dictionary. • Last Week: • Construct queries based on verified protein-based carbohydrate list in Kim Henrick’s list. • This Week: • Modified and tested queries and tabulated results.

  3. Comparison of Kim’s List to Query Results

  4. Furanoses Pyranose • Include: 1 • Exclude: 20 • Include: 1 • Exclude: 20 Ligand Hits: 203 Structure Hits: 544 P & F Ligand Hits: 985 Structure Hits: 6980 • Include: 2 • Exclude: 19 Ligand Hits: 1188 Structure Hits: 7460

  5. Overlapping Results of Ring Structures AHR ALL KDF CNP DA8 DM7

  6. Query Results of Additional Ring Structures KOT 149 1AR MA1 568 NOV

  7. Open Chains • Include: 1 • Exclude: 2 Ligand Hits: 191 Structure Hits: 1379

  8. Overlapping Results of Open-Chain Structures 3MF PAI DER TLA GKR 137

  9. Query Results of Additional Open-Chain Structures 5MM HDL D8T PA5 DGU THE

  10. Statistical Results • Ring Saccharides (Pyranoses and Furanoses): • Total in Kim’s List: 775 • Covered in Kim’s List: 723 • Not Covered: 52 • Extra Query Results: 462 • Sugars: 294 QGA LAG MT7 (obsolete)

  11. Statistical Results Cont’d • Open Chains • Total in Kim’s List: 94 • Covered in Kim’s List: 82 • Not Covered: 12 • Extra Query Results: 109 • Sugars: 32 DRZ (DNA linking) D6P KDP

  12. Exceptions to 5C & 6C Open-Chain Saccharides Kim’s List 3-Carbon Sugars G3H 4-Carbon Sugars DER E4P MRY RES SRT TAR TLA Not in Kim’s List 4-Carbon Sugars DEZ DEA EHM TH6 THE

  13. Ambiguous Structures Kim’s List Query Results KPG GHR NP6 PSX

  14. Next Step… • Clarify ambiguous structures from Kim’s list and from query results. • Design chemical classes for various user scenarios.

More Related