Table 5.

Distance (dissimilarity) of bound ligands of ten different reference pockets and predictive accuracy using the references in the post-analysis for 2013 Phase 1.

PDB code	Ligand	Distance of the Ligand to Target Ligand a)					Prediction Results b)
		Zernike	SIMCOMP	LS_SHP	LS_CHEM	Babel	AUC	Top4 Acc	Top6 Acc	Top8 Acc
1hdc	CBO	0.698	0.727	0.0122	0.0246	0.587	0.938	0.75	1.00	1.00
1lke	DOG	0.546	0.375	0.0075	0.0133	0.287	0.417	0.25	0.25	0.25
2b04	CHO	0.678	0.459	0.0405	0.0725	0.578	0.646	0.25	0.50	0.75
3a3y	OBN	0.739	0.440	0.0131	0.0254	0.431	0.688	0.50	0.75	0.75
3aqi	CHD	0.578	0.460	0.0160	0.0286	0.687	0.875	0.75	0.75	0.75
4res	BUF	0.590	0.277	0.0117	0.0203	0.863	0.312	0.25	0.25	0.25
4jch	1KG	0.568	0.650	0.0220	0.0409	0.571	0.646	0.25	0.50	0.75
2q1v	PDN	0.624	0.589	0.0197	0.0341	0.660	0.438	0.25	0.50	0.50
1q23	FUA	0.697	0.724	0.0444	0.0884	0.553	0.604	0.50	0.50	0.50
3b0w	DGX	0.519	0.517	0.0198	0.0485	0.441	0.542	0.25	0.50	0.50

^a)Distance (dissimilarity) of the bound ligand in each PDB entry to the actual compound, the derivative of digoxigenin, was computed using five compound comparison methods. For the SIMCOMP score and the Tanimoto Coefficient computed with Babel, the original value was subtracted from 1.0 to make all the distance values consistently smaller for more similar ligands.

^b)AUC, the Area Under the Receiver Operator Characteristic Curve. Top 4, 6, 8 accuracies compute the fraction of the four binding proteins (DIG5, DIG10, DIG18, DIG19) within top ranks.