Table 2.

Successful self- and cross-docking of crystallographic compounds into individual pockets of the proposed NR pocket library

Receptor	Self-docking	Fraction of correctly predicted structure/ligand pairs in single-receptor cross-docking
	RMSD	Self-docking included (%)	Self-docking excluded (%)
wtMR+	0.65±0.60	100	100
S810LMR+	0.35±0.07	100	100
TRβ+	0.44±0.06	93	91
PR+	0.56±0.12	55	33
GR+	0.62±0.25	100	100
RARγ+	0.80±0.41	100	100
PPARδ+	1.20±0.41	55	33
PPARα+	0.65±0.56	75	75
PPARγ+	0.77±0.50	73	62
VDR+	1.31±0.60	100	100
RXRα+	0.61±0.27	76	70
wtAR+	0.38±0.12	93	91
T877AAR+	0.52±0.38	66	50
ERα−	1.17±0.59	68	58
ERα+	1.13±0.59	75	66
ERβ−	0.75±0.45	66	50
ERβ+	0.38±0.14	88	83

RMSD of self-docking is described by average across all pockets in the ensemble ± standard deviation