This web-page accompanies the publication of the Virtual Decoy Sets for Molecular Docking Benchmarks manuscript by Izhar Wallach and Ryan Lilien.
The full VDS dataset can be downloaded as: VDS_36.tar.gz
The building-blocks and bridges can be downloaded in Marvin-sketch, SDF, and PNG formats.
The list of attachement rules (SMARTS format) is here.
An example of a COX1 active ligand (ZINC ID: ZINC03812985) and its corresponding VDS decoys.