User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/02/06: Difference between revisions
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==Computational Screening== | ==Computational Screening== | ||
* | * Maestro imported structures | ||
* Structures were sorted by docking score | |||
* Choose molecules with two criteria similarity with aspirin and basis of docking score. | |||
* The structures will be chosen with respect to the Tanimoto coefficient. | |||
* On the workspace, observed the structures with its bonding to the amino acids located on the binding pocket. | |||
* Molecules with Arginine bind best to the carboxylate of the amino acids. | |||
* Some molecules are efficient in terms of geometry and size but few hydrogen bonds. | |||
Revision as of 10:30, 6 February 2013
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Computational Screening
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