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. Author manuscript; available in PMC: 2014 Aug 26.
Published in final edited form as: J Chem Inf Model. 2013 Feb 12;53(8):1893–1904. doi: 10.1021/ci300604z

Table 4.

The details of our independent test set derived from the CSAR 2012 November Release. We include only those ligands with both affinity and structure information. The CDK2/CyclinA target is omitted since only one ligand for this target meets these criteria.

Name Structures Affinity Measure
cdk2 14 pKd (OctetRed)
chk1 16 pKi (if available), pIC50
erk2 12 pKi
lpxc 5 pKd (Thermofluor)
urokinase 7 pKi