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

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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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