Table 5. Comparison of Different Molecular Representations^a.

assay code	MOE	MACCS	MOE + fold. ECFP4	nonfolded ECFP4	folded ECFP4
A	0.91	0.90	0.93	0.93	0.93
B	0.65	0.64	0.68	0.70	0.70
C	0.66	0.67	0.68	0.69	0.69
D	0.59	0.60	0.63	0.65	0.62
E	0.86	0.84	0.90	0.93	0.94
F	0.86	0.84	0.87	0.87	0.87
G	0.58	0.56	0.60	0.57	0.58
H	0.76	0.73	0.76	0.77	0.77
I	0.85	0.86	0.87	0.90	0.89
J	0.90	0.92	0.93	0.93	0.93

^aReported are AUC values for prediction of 10 assays (codes A–J) in matrix 1 using per-target RF models on the basis of different molecular representations, including 192 two-dimensional (2D) descriptors from the Molecular Operating Environment (MOE), 166 MACCS structural keys, the folded and unfolded version of ECFP4, and the combination of MOE descriptors and folded ECFP4 (MOE + fold. ECFP4). For each assay, best results are indicated in bold.