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| ==Screening==
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| * The objective of screening compounds for this laboratory period is to obtain a list of compounds that would be ordered and investigated for this project.
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| * Opened Maestro and imported the docked structures from last week.
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| * Structures were sorted by docking score
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| * The molecules were chosen based on two criteria, (1) similarity with aspirin and (2) basis of docking score.
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| * The similarity of compounds to aspirin is indicated by 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 exhibit few hydrogen bonds.
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| * Under the property options > show all
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| * Select the fpscreen_01-1, sorted by the Tanimoto coefficient.
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| * 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.
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| * Some molecules have high docking scores but do not have affinity to the binding pocket. Thus, docking scores are unreliable for this circumstance.
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| * After selecting the molecules, the structures were viewed under 2D Sketcher.
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| * The zinc ID number for each structure were entered to the zinc website to verify its availability for purchase.
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| * The table of structures were exported to excel to view the vendor list.
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| * Eight structures were chosen based on their docking score and five for their similarity to aspirin.
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| * The final list of structures were uploaded into dropbox and posted below.
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| [[Image:Struc1.png|center]]
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| [[Image:Orderlist.png]]
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