ChemSpider added the Directory of Useful Decoys over the weekend. This dataset is well known to the community of scientists performing computational docking experiments and is outlined below. The dataset contributed over 128,000 molecules to the collection.

DUD, a directory of useful decoys for benchmarking virtual screening. DUD is designed to help test docking algorithms by providing challenging decoys. It contains:

  • A total of 2,950 active compounds against a total of 40 targets
  • For each active, 36 “decoys” with similar physical properties (e.g. molecular weight, calculated LogP) but dissimilar topology.

DUD is provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). To cite DUD, please reference Huang, Shoichet and Irwin, J. Med. Chem., 2006, 49(23), 6789-6801. doi 10.1021/jm0608356. There is a DUD wiki page where you can discuss DUD and an errata page where problems are reported and explained.”

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