Sample and Benchmarking Data for docking.org applications.
Data for testing DOCK Blaster
McGovern & Shoichet, J Med Chem 2002. aka "Information Decay"
Information Decay tgz
,
Information Decay zip
Browse Information Decay files
DUD - Directory of Useful Decoys
Browse DUD 40
DUD zipped (Windows)
DUD gzipped
DOCK Blaster 60
Blaster 60
Blaster 60 zipped
Third-party data for testing DOCK, DOCK Blaster, and 3D methods
GOLD 135
,
GOLD 135 zipped
Astex 305
,
Astex 305 zipped
Browse Friesner
Browse Jain
Browse Strasbourg
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
.