Sample and Benchmarking Data for docking.org applications.

Data for testing DOCK Blaster

McGovern & Shoichet, J Med Chem 2002. aka "Information Decay"

DUD - Directory of Useful Decoys

DOCK Blaster 60

Third-party data for testing DOCK, DOCK Blaster, and 3D methods

Experimental data from Shoichet Lab papers

Lab actives and decoys L99A

Lab actives and decoys AmpC

Model System 1: T4 Lysozyme L99A mutant - hydrophobic cavity

experimental binders
experimental decoys
docked database
Top scoring ligands
papers:

Model System 2: T4 Lysozyme L99A/M102Q double mutant - slightly polar cavity

experimental binders
experimental decoys
docked database
Top scoring ligands
papers:
asdf

Model System 3: Cytochrome C peroxidase W191G mutant - charged cavity

experimental binders
experimental decoys
docked database
top scoring ligands
papers:

Model System 4: Cytochrome C peroxidase W191G ?? mutant - charged, wet cavity

experimental binders
experimental decoys
docked database
top scoring ligands
papers:

Model System 5: AmpC beta lactamase

experimental binders
experimental decoys
docked database
top scoring ligands
papers:
NCGC hts data

Model System 0: E. coli DHFR

experimental binders
experimental decoys
docked database
top scoring ligands
papers:
McMaster study data

Irwin, Raushel, Shoichet Biochemistry 2005 aka "Metalloenzymes"

metallobetalactamase
carbonic anhydrase
mmp

TEM-1 beta lactamase and related proteins

Amidohydroases

Data for testing ZINC and other small molecule preparation software

pathological cases

Notes accompanying this test data

We have cleaned up some of the input. We have tried to indicate all the changes we have made.
You are welcome to upload your own test data to our Wiki.