Master Bioinformatica UCM - 20/12/2011
Contents
__ __ ______ _____ __ __ __ ______
/\ \ / / /\ ___\ /\ __-. /\ "-./ \ /\ \ /\ == \
\ \ \'/ \ \___ \ \ \ \/\ \ \ \ \-./\ \ \ \ \ \ \ _-/
\ \__| \/\_____\ \ \____- \ \_\ \ \_\ \ \_\ \ \_\
\/_/ \/_____/ \/____/ \/_/ \/_/ \/_/ \/_/
Test suite Self-docking + VS
* na. Neuroaminidase B/BEIJING/1/87 + zanamivir inhibitor
* mr. Mineralocorticoids receptor + aldosterone
* comt. Catechol-ortho-methyl transferase + BIA-3-335 (inhibitor)
* hps90. Heat Shock Protein 90 (chaperon) + purine derivative
All targets include grids, set up ligands for rigid and flexible docking and resources to regenerate the whole package.
Key points:
* MR. Hydrogen bonds pattern for aldosterone.
* NA. Charged groups orientation.
* COMT. Role of magnesium in binding.
* HSP90. Kinase problem.
Tools
Materials