Difference between revisions of "Decoys"

From DISI
Jump to: navigation, search
(asfd)
(asff)
Line 15: Line 15:
 
* unique: Only return unique decoys (if you POST with "for" as a file instead)
 
* unique: Only return unique decoys (if you POST with "for" as a file instead)
  
 +
 +
You could also do decoys "by hand" to have more control:
 +
http://zinc15.docking.org/substances/?~ecfp4_fp-unsorted_tanimoto,.2=zinc55&mwt-between=270,330&logp-between=1.8,2.4&purchasability=for-sale
  
 
[[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 08:58, 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)


You could also do decoys "by hand" to have more control:

http://zinc15.docking.org/substances/?~ecfp4_fp-unsorted_tanimoto,.2=zinc55&mwt-between=270,330&logp-between=1.8,2.4&purchasability=for-sale

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

For more information on preparation see

Automated_Database_Preparation#Automatic_Decoy_Generation