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

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.