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

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==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




Revision as of 14:24, 8 May 2013

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