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

From OpenWetWare

< User:Michael F. Nagle | Notebook | Chem 571 | 2013 | 02(Difference between revisions)
Jump to: navigation, search
Current revision (17:24, 8 May 2013) (view source)
(Data)
 
(2 intermediate revisions not shown.)
Line 6: Line 6:
| colspan="2"|
| colspan="2"|
<!-- ##### DO NOT edit above this line unless you know what you are doing. ##### -->
<!-- ##### DO NOT edit above this line unless you know what you are doing. ##### -->
-
==Objective==
 
-
#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
 

Current revision

Project name Main project page
Previous entry      Next entry





Personal tools