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==
==Description==

Revision as of 14:23, 8 May 2013

Project name <html><img src="/images/9/94/Report.png" border="0" /></html> Main project page
<html><img src="/images/c/c3/Resultset_previous.png" border="0" /></html>Previous entry<html>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</html>Next entry<html><img src="/images/5/5c/Resultset_next.png" border="0" /></html>


Description

  • View docking scores of screened compounds:
  1. Open Maestro
  2. Project->import structures: open grid_grid_SP_1500Flavanoids.pv
  3. 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:
  1. 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



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