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Astex Diverse Set
The Astex Diverse Set is described fully in
Diverse, High-Quality Test Set
for the Validation of Protein-Ligand Docking Performance.
M. J. Hartshorn, M. L. Verdonk, G. Chessari, S. C. Brewerton, W. T. M. Mooij, P. N. Mortenson,
C. W. Murray
J. Med. Chem., 50, 726-741, 2007.
[DOI:10.1021/jm061277y]
A brief summary is provided below.
High resolution protein-ligand crystal structures have been retrieved from the PDB
using newly developed analysis and classification techniques. The resultant test
set consists of 85 diverse protein-ligand complexes which have been prepared
in a format suitable for docking. The criteria used to compile the test set included:
- the ligand is drug-like; 23 of the ligands are approved drugs and 6 are currently in clinical trials
- no particular target is represented more than once
- the proteins are all drug discovery or agrochemical targets
- only high quality structures are included for which the ligand electron
density supports the entire ligand binding mode
- no structures are included where the ligand is in contact with protein atoms from multiple
copies of crystallographically related subunits
The set is made freely available to academics, software producers and industrial companies.
2D chemical diagrams for the selected ligands can be viewed in a high resolution version of
Figure5.pdf, taken from the above publication. Potency data are provided in
Potency Information.xls.
Ligands were docked into their native binding site using GOLD and
the docked poses compared to the experimental binding mode. Using the GOLD 'default 1' settings,
GOLD reproduces the observed binding mode within 2.0Å for 81% of the complexes.
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