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

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==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==
==Data==

Revision as of 14:23, 8 May 2013

Project name <html><img src="/images/9/94/Report.png" border="0" /></html> Main project page
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Data

Docking Scores for the flavanoids:

Myricetin: -6.237

Kaempferol: -6.067

Quercetin: -5.905



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