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

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|style="background-color: #EEE"|[[Image:owwnotebook_icon.png|128px]]<span style="font-size:22px;"> Project name</span>
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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==
Docking Scores for the flavanoids:
Myricetin: -6.237
Kaempferol: -6.067
Quercetin: -5.905




Latest revision as of 22:27, 26 September 2017

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