User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/02/06: Difference between revisions

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==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.


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Revision as of 15:14, 8 May 2013

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