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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.
- Under the property options > show all
- Select the fpscreen_01-1, sorted by the Tanimoto coefficient.
- Compared the docking score and the Tanimoto coefficient. Most scores were low as expected. Molecules that had docking scores averaging between 7-8 were considered alongside its Tanimoto coefficient.
- Some molecules have high docking scores but do not have affinity to the binding pocket. Thus, docking scores are unreliable for this circumstance.
- After selecting the molecules, the structures were viewed under 2D Sketcher.
- The zinc ID number for each structure were entered to the zinc website to verify its availability for purchase.
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