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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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