Table 1. Characteristics of DUD-E.

	total	ChEMBL	manual
no. targets	102	101	1

	total	average	minimum	maximum
no. raw ligands	66695	653.9	40	3090
no. clustered ligands	22886	224.4	40	592
no. experimental decoys	9219	90.4	1	1070
no. clustered ligands unique charge states	28377	278.2	46	1030
no. computational decoys	1411214	13835	2300	51500