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

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(Computational Screening)
(Screening)
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* The table of structures were exported to excel to view the vendor list.
* The table of structures were exported to excel to view the vendor list.
* Eight structures were chosen based on their docking score and five for their similarity to aspirin.  
* 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.
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* The final list of structures were uploaded into dropbox and posted below.
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[[Image:Struc1.png|center]]

Revision as of 02:24, 8 February 2013

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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.
  • The table of structures were exported to excel to view the vendor list.
  • Eight structures were chosen based on their docking score and five for their similarity to aspirin.
  • The final list of structures were uploaded into dropbox and posted below.



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