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

From OpenWetWare
< User:Mary Mendoza‎ | Notebook‎ | CHEM572 Exp. Biological Chemistry II‎ | 2013‎ | 02
Revision as of 09:30, 6 February 2013 by Mary Mendoza (talk | contribs) (Computational Screening)
Jump to: navigation, search
Owwnotebook icon.png 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>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</html>Next entry<html><img src="/images/5/5c/Resultset_next.png" border="0" /></html>

Computational 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.