Table 3.

Inference results for Thrombin active site

	R1	R2	R3	R4	R5
Prediction	HBD+HBA	–	HBD+HBA	HBA	–
0.65	6/6	–	9/9	9/9	–
0.75	6/6	–	9/9	–	–
0.85	6/6	–	–	–	–

Sub-cavity inference results for the binding site of Thrombin. Using three different homogeneity score thresholds (0.65, 0.75 and 0.85), the predicted sub-cavity labels were compared to a set of nine ligands. The predictions made by our algorithm appear in the ‘Prediction’ row. No prediction was made when the cluster's homogeneity score did not pass the set threshold (indicated by a ‘−’). An entry X/Y indicates X correct predictions made for the Y ligands with a corresponding R-group (i.e. not all ligands have a substituted chemical group at each R position).