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

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(Computational Screening)
Current revision (17:14, 8 May 2013) (view source)
(Screening)
 
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==Computational Screening==
 
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* Maestro imported structures
 
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* Structures were sorted by docking score
 
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* Choose molecules with two criteria similarity with aspirin and basis of docking score.
 
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* The structures will be chosen with respect to the Tanimoto coefficient.
 
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* On the workspace, observed the structures with its bonding to the amino acids located on the binding pocket.
 
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* Molecules with Arginine bind best to the carboxylate of the amino acids.
 
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* Some molecules are efficient in terms of geometry and size but few hydrogen bonds.
 
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