User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/02/06: Difference between revisions
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==Screening== | ==Screening== | ||
* Maestro imported structures | * 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. | ||
* Opened Maestro and imported the docked structures from last week. | |||
* Structures were sorted by docking score | * Structures were sorted by docking score | ||
* | * The molecules were chosen based on two criteria, (1) similarity with aspirin and (2) basis of docking score. | ||
* The | * The similarity of compounds to aspiring is indicated by the Tanimoto coefficient. | ||
* On the workspace, observed the structures with its bonding to the amino acids located on the binding pocket. | * 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. | * 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. | * Some molecules are efficient in terms of geometry and size but exhibit few hydrogen bonds. | ||
* Under the property options > show all | * Under the property options > show all | ||
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[[Image:Struc1.png|center]] | [[Image:Struc1.png|center]] | ||
[[Image:Orderlist.png]] | |||
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Revision as of 08:55, 8 February 2013
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Screening
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