Decoys: Difference between revisions
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* 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 15:58, 22 June 2015
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