User:Michael F. Nagle/Notebook/Chem 571/2013/02/05

(Difference between revisions)

Revision as of 00:59, 12 February 2013

Project name

Open Maestro
Project->import structures: open grid_grid_SP_1500Flavanoids.pv
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

Docking Scores for the flavanoids:

Myricetin: -6.237

Kaempferol: -6.067

Quercetin: -5.905

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 | colspan="2"|
 <!-- ##### DO NOT edit above this line unless you know what you are doing. ##### -->
-==Entry title==
+==Objective==
-* Insert content here...
+#View docking score results
+#Compare docking scores to known flavonoids
+#Identify possible alternatives to known flavonoids using docking scores
+#Locate chosen alternative compounds and purchase for additional testing
+==Description==
+*View docking scores of screened compounds:
+#Open Maestro
+#Project->import structures: open grid_grid_SP_1500Flavanoids.pv
+#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
+*Input ID numbers into Zinc database:
+#View Vendors and avaliability
+*Choose Compounds to order and test
+==Data==
+Docking Scores for the flavanoids:
+Myricetin: -6.237
+Kaempferol: -6.067
+Quercetin: -5.905