Table 6.

Sensitivity of STATIUM affinity and specificity predictions to the template structures used

High-affinity prediction				Specificity prediction
Modelsa	Library SPOT AUC	Substitution SPOT AUCb		Modelsa	Library SPOTc AUC (R)	Yeast screeningd AUC
		Bim	Bad/Noxa
STATIUMX	0.94	0.72	0.66	STATIUMX and STATIUMM	0.9 (0.86)	0.99
STATIUMX_Mstruc	0.82	0.67	0.64	STATIUMX and STATIUMM_Xstruc	0.81 (0.78)	0.9
STATIUMM	0.94	0.71	0.69	STATIUMX_Mstruc and STATIUMM	0.52 (0.21)	0.37
STATIUMM_Xstruc	0.95	0.65	0.71

^aTwo STATIUM models were tested: Bcl-x_L sequence with an Mcl-1 structure model (STATIUM_{X_Mstruc}) and Mcl-1 sequence with a Bcl-x_L structure model (STATIUM_{M_Xstruc}). Specificity prediction (right column) requires two models, because specificity is predicted using a difference in scores.

^bThe AUC values in the left column are for SPOT data from Bcl-x_L or Mcl-1 binding Bim BH3 variants, and the AUC values in the right column are for SPOT data from Bcl-x_L binding Bad BH3 variants and Mcl-1 binding Noxa BH3 variants.

^cThe values in parentheses are the Pearson correlation coefficients for the same data set.

^dAUC value for prediction of the specific sequences used in Fig. 4a, when one class is Bcl-x_L specific (40 sequences) and the other is Mcl-1 specific (33 sequences) and the difference in energies is used to predict the state.