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

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(Objective)
(Description)
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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
 
==Data==
==Data==

Revision as of 17:23, 8 May 2013

Project name 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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