User:Catherine Koenigsknecht/Notebook/Experimental Biological Chemistry/2013/02/05

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(Notes)
Line 67: Line 67:
Docking Scores for the flavanoids:
Docking Scores for the flavanoids:
-
Myricetin:
+
Myricetin: -6.237
-
Kaempferol:
+
Kaempferol: -6.067
-
Quercetin:
+
Quercetin: -5.905

Revision as of 13:22, 5 February 2013

Biomaterials Design Lab Main project page
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Entry title

Analysis of Docking Screen for ADA

Objective

  1. View docking score results
  2. Compare docking scores to known flavonoids
  3. Identify possible alternatives to known flavonoids using docking scores
  4. Locate chosen alternative compounds and purchase for additional testing

Description

  • View docking scores of screened compounds:
  1. Open Maestro
  2. Project->import structures: open grid_grid_SP_1500Flavanoids.pv
  3. Project Table: View docking scores (more negative docking score = better docking


  • Identify top score compound structures: (using project table)
    • Look at H bonds and fit of structure
    • Look at compounds with flavonoid similarity
      • sort by fpscreen_1 on table (larger the score the closer to flavanoid)
        • identify flavonoid structures by viewing compounds
  • High Flavonoid Scores:
  1. 14436449: -5.468
  2. 04098600: -5.485
  3. 03881558: -4.625
  4. 06536276: -4.296
  5. 18185774: -6.471
  6. 06095498: -5.272
  7. 03775158: -5.843
  8. 13520048: -5.785
  9. 14644239: -5.443
  10. 48057104: -5.777
  11. 00057756: -5.368
  12. 14644152: -5.836


  • High Docking Scores
  1. 13481458: -9.57
  2. 08701835: -9.511
  3. 66442578: -9.452
  4. 01705123: -9.364
  5. 03145514: -9.358
  6. 08702204: -9.296
  7. 01668680: -9.232
  8. 14984581: -9.231
  9. 14984586: -9.212
  10. 03608745: -9.171
  11. 05886403: -9.168
  12. 65349920: -9.149
  13. 00189726: -9.08
  14. 00057725: -9.051
  15. 00845395: -9.038
  16. 02386823: -9.017

Data

  • Add data and results here...

Notes

Docking Scores for the flavanoids:

Myricetin: -6.237

Kaempferol: -6.067

Quercetin: -5.905


Use categories like tags. Change the "Course" category to the one corresponding to your course. The "Miscellaneous" tag can be used for particular experiments, as instructed by your professor. Please be sure to change or delete this tag as required so that the categories remain well organized.



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