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

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

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