For validation purposes you may download the following datafiles (others will be published shortly):

1. Compound classification:

465 compounds from 9 activity classes (Martin Stahl, Harald Mauser, Mark Tsui, Neil R. Taylor, J. Med. Chem. 2005, 48: 4358-4366)

Ligands and decoys for 40 targets from Huang, Shoichet and Irwin, J. Med. Chem., 2006, 49(23), 6789-6801, standardized for 2D similarity searching purposes

2. In silico screening:

15360 combinatorial compounds tested against thrombin, factor 7a and tryptase at Roche (Illgen, K.; Enderle, T.; Clemens Broger, C.; Weber, L. “Simulated Molecular Evolution in a Full Combinatorial Library” Chemistry & Biology 2000, 7, 433-441.)

16896 combinatorial compounds tested against chymotrypsin, factor Xa, trypsin, tryptase and UPA at Morphochem