User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/01/30: Difference between revisions
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* Import the aspirin.fp molecule and allow duplicate mappings. | * Import 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 | |||
* Select the fingerprint column and choose the fingerprint (aspirin) | |||
* Screen the molecules and then incorporate | |||
* Click the fingerprint screen column and sort in descending order to show molecules closest to aspirin. | |||
Revision as of 09:46, 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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