Decoys
Jump to navigation
Jump to search
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