User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/01/30: Difference between revisions
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* Created a new project and named it as Aspirin_fingerprint. | * Created a new project and named it as Aspirin_fingerprint. | ||
* Imported the energy minimized aspirin saved earlier from maestro. | * Imported the energy minimized aspirin saved earlier from maestro. | ||
* Under applications option, click binary fingerprints > molprint2D | * Under applications option, click binary fingerprints > molprint2D | ||
* Click on the imported molecule and incorporate. | * Click on the imported molecule and incorporate. | ||
* Export | * Export the molecule by saving it with an extension of .fp | ||
* A dialog box will appear, choose remove all properties and click ok. | |||
* Close the project. | |||
D. Screen Fingerprint | |||
* After closing the previous aspirin project, open the zinc database. | |||
* Import the aspirin.fp molecule and allow duplicate mappings. | |||
* Go to the Applications > similar/distance screen > select aspirin. | |||
Revision as of 09:39, 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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