DUD - A Directory of Useful Decoys

DUD
A Directory of Useful Decoys

Welcome to 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. We aim to fix all problems in the next release. We thank NIGMS for financial support (GM71896). For correspondence about DUD, please write John Irwin jji at cgl dot ucsf dot edu.

Go to Download Page

DUD is drawn from ZINC, a database of commerically available compounds for virtual screening, so compounds in DUD are purchasable, although some may become depleted over time. You may download DUD either in packages (some of which are large!) or you may browse the files and download them individually. Anticipating that problems will be found, and corrected, in DUD, we number our releases as follows:

Last updated by John Irwin jji at cgl dot ucsf dot edu
On October 22, 2006

Release	Date	Comments
1	Oct 1, 2006	Original release
2	Oct 22, 2006	Proofreading corrections accompanying the final manuscript.
DUD Clusters	Aug 27, 2007	Clustering from Andrew Good presented at the August 2007 ACS meeting
WOMBAT Data for Enrichment Studies	Aug 27, 2007	WOMBAT Datasets for Enrichment Studies (presented by Andrew Good at Boston ACS Aug 2007)

A product of BCIRC, the Bioinfomatics and Chemical Informatics Research Center @ UCSF. Last updated Jan 2, 2008. Please direct email as follows: bug reports to support at docking.org; comments to comments at docking.org; questions and discussion to blaster-fans at docking.org.