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 21:59, 11 February 2013
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Objective
Description
DataDocking Scores for the flavanoids: Myricetin: -6.237 Kaempferol: -6.067 Quercetin: -5.905
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