User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/02/06: Difference between revisions
From OpenWetWare
Mary Mendoza (talk | contribs) |
Mary Mendoza (talk | contribs) |
||
Line 16: | Line 16: | ||
* 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 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. | |||
Revision as of 11:15, 6 February 2013
Project name | <html><img src="/images/9/94/Report.png" border="0" /></html> Main project page <html><img src="/images/c/c3/Resultset_previous.png" border="0" /></html>Previous entry<html> </html>Next entry<html><img src="/images/5/5c/Resultset_next.png" border="0" /></html> |
Computational Screening
|