Rensselaer Exploratory Center for Cheminformatics Data

(All descriptor files are in gzipped, comma separated format with Activity Score in the last column)
^* James Inglese, Douglas S. Auld, Ajit Jadhav, Ronald L. Johnson, Anton Simeonov, Adam Yasgar, Wei Zheng, and Christopher P. Austin, "Quantitative high-throughput screening: A titration-based approach that efficiently identifies biological activities in large chemical libraries" PNAS August 1, 2006, vol. 103, no. 31, pp.11473-11478; PubChem Entry

# molecules	Training Set	Test Set 1	Test Set 2
Structures (SDF)	51441	12271	9940
AID361:Activity Score ^*	51441	-	-
RECON descriptors	48759	12271	9940
MOE descriptors	48759	12271	9940
PEST descriptors	48759	-	-