User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/02/06: Difference between revisions
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== | ==Screening== | ||
* Maestro imported structures | * Maestro imported structures | ||
* Structures were sorted by docking score | * Structures were sorted by docking score | ||
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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. | * 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. | |||
Revision as of 13:09, 6 February 2013
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Screening
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