When drug discovery meets web search: Learning to Rank for ligand-based virtual screening

Table 2 Curated CSAR dataset

Target	CDK2	CDK2-CyclinA	LPXC	Chk1	Erk2	Urokinase
Ligand number	25	25	-	110	52	35
Activity measurement	Kd	Kd	-	pIC50	pKi	pKi
Used	No	No	No	YES	YES	YES

In the original CSAR dataset, LPXC has no compound affinity information, and the compound affinity associated with CDK2 and CDK2-CyclinA were measured with Kd value, which is a rough way to measure the affinity of combination rather than the exactly activity. These three targets were not selected in the final curated dataset.

ISSN: 1758-2946