User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/01/30: Difference between revisions
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* After closing the previous aspirin project, open the zinc database. | * After closing the previous aspirin project, open the zinc database. | ||
* | * Imported the aspirin.fp molecule and allow duplicate mappings. | ||
* Go to the Applications > similar/distance screen > select aspirin. | * Go to the Applications > similar/distance screen > select aspirin. | ||
*** Tanimoto similarity | *** Tanimoto similarity | ||
* | * Selected the fingerprint column and choose the fingerprint (aspirin) | ||
* | * Screened the molecules and then incorporate ~ 15,001 | ||
* | * Clicked the fingerprint screen column and sort in descending order to show molecules closest to aspirin. | ||
* On the panel, select the | * On the panel, select rows 1-15,001 | ||
* Saved the selection by exporting the project as aspirin_15001.mae along with its properties and click OK. | |||
* Closed Canvas | |||
E. Docking | |||
* Opened the protein databank (PDB) website, www.rcsb.org, and acquired two ADA Bovine structures. The two following structures were chosen by desirable resolutions: | |||
****1KRM | |||
****2Z7G | |||
* | |||
Revision as of 10:11, 6 February 2013
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Molecular Fingerprinting and Docking of Compounds to the ADA active siteA. Opening Maestro
1. Finder > Services > New terminal at folder -or- 2. press the provided shortcut key F5
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