Difference between revisions of "Decoys"

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If you want decoys for a molecule in ZINC, say 556, use  
 
If you want decoys for a molecule in ZINC, say 556, use  
  http://band.desktop.ucsf.bkslab.org:8088/substances/ZINC000000000556/decoys/3D.sdf
+
  http://zinc15.docking.org/substances/ZINC000000000556/decoys/3D.sdf
 +
 
 +
If you want decoys in 2D:
 +
http://zinc15.docking.org/substances/ZINC000019632927/decoys/2D/
 +
 
 +
http://zinc15.docking.org/apps/mol/decoys?for=CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
 +
Allowed args:
 +
* count: How many
 +
* resolve: Look up zinc_ids if possible
 +
* unique: Only return unique decoys (if you POST with "for" as a file instead)
 +
 
  
 
[[DUDE]] is a free directory of useful decoys for [[virtual screening]].
 
[[DUDE]] is a free directory of useful decoys for [[virtual screening]].

Revision as of 06:56, 22 June 2015

Decoys are...

Decoys are important for judging the performance of molecular docking algorithms.

If you want decoys for a molecule in ZINC, say 556, use

http://zinc15.docking.org/substances/ZINC000000000556/decoys/3D.sdf

If you want decoys in 2D:

http://zinc15.docking.org/substances/ZINC000019632927/decoys/2D/
http://zinc15.docking.org/apps/mol/decoys?for=CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1

Allowed args:

  • count: How many
  • resolve: Look up zinc_ids if possible
  • unique: Only return unique decoys (if you POST with "for" as a file instead)


DUDE is a free directory of useful decoys for virtual screening.

For more information on preparation see

Automated_Database_Preparation#Automatic_Decoy_Generation