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

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(Notes)
Current revision (17:48, 8 May 2013) (view source)
(Notes)
 
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==Entry title==
 
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Analysis of Docking Screen for ADA
 
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==Objective==
 
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#View docking score results
 
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#Compare docking scores to known flavonoids
 
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#Identify possible alternatives to known flavonoids using docking scores
 
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#Locate chosen alternative compounds and purchase for additional testing
 
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==Description==
 
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*View docking scores of screened compounds:
 
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#Open Maestro
 
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#Project->import structures: open grid_grid_SP_1500Flavanoids.pv
 
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#Project Table: View docking scores (more negative docking score = better docking
 
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*Identify top score compound structures: (using project table)
 
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**Look at H bonds and fit of structure
 
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**Look at compounds with flavonoid similarity
 
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***sort by fpscreen_1 on table (larger the score the closer to flavanoid)
 
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****identify flavonoid structures by viewing compounds
 
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*Input ID numbers into Zinc database:
 
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#View Vendors and avaliability
 
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*Choose COmpounds to Order and test:
 
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==Notes==
 
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Docking Scores for the flavanoids:
 
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Myricetin: -6.237
 
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Kaempferol: -6.067
 
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Quercetin: -5.905
 
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*All chosen compounds are filed in Dropbox folder
 

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