User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/01/30: Difference between revisions
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==Molecular Fingerprinting | ==Molecular Fingerprinting of Compounds to the ADA active site== | ||
A. Opening Maestro | A. Opening Maestro | ||
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** Click Start | ** Click Start | ||
* Changed the grid name and specified the host: zorro; click OK | * Changed the grid name and specified the host: zorro; click OK | ||
* Seeing the docking is done from the Monitor Jobs window: | |||
** Applications > Glide > Ligand Docking | |||
** Browse for the .zip grid previously created | |||
** Verify host: zorro and click start | |||
* Imported the glide.pv file | |||
* Excluded the protein structure leaving only the ligand | |||
* Superimposed the raw, crystallized PDB ADA ligand structure with the docked ligand | |||
* Imported flavonoids to compare with the docked ligand by superimposition | |||
* Database screening was initiated by going to Applications > Glide > Ligand Docking | |||
* Selected the entry with 15,000 compounds from the .pv file | |||
* Selected zorro host and clicked start | |||
Revision as of 22:34, 7 February 2013
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Molecular Fingerprinting 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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