Table 3.

Structures, activities and predictions for compounds in the external test set.

Cmpd.	Ref.	Activity: IC50 or Kd (µM)	pActivity	3D-QSAR Predictions from model:			HINT map score
				CoMFA	CoMSIA	CoMFA+ HINT
60a	30	2.13	5.67	6.54	7.21	6.27	242.2
60b	30	4.76	5.32	4.79	6.18	5.24	221.8
60c	30	47	4.33	4.66	5.95	5.18	167.7
61a	31	0.001	9.00	8.10	7.54	7.93	141.5
61b	31	0.31	6.51	6.40	6.88	6.73	205.5
61c	31	5	5.30	5.06	6.14	5.40	226.8
62a	32	0.02	7.70	6.71	7.71	6.66	193.2
62b	32	0.1	7.00	6.39	6.73	6.59	164.7
62c	32	2	5.70	5.26	5.47	5.28	130.9
63a	33	0.007	8.15	6.53	6.82	6.50	319.9
63b	33	0.59	6.23	6.39	6.64	6.49	137.5
63c	33	>10a	4.70	5.10	5.98	5.29	132.1
64a	34	0.013	7.89	6.76	6.66	6.67	316.5
64b	34	0.025	7.60	6.18	6.11	5.98	288.5
64c	34	2.5	5.60	4.87	6.22	4.60	397.4
65a	35	0.00021	9.68	5.13	5.85	5.36	339.9
65b	35	1.9	5.72	4.93	6.20	5.41	173.6
65c	35	>25a	4.30	4.64	5.38	5.45	146.6
66a	36	0.13	6.89	5.61	6.46	5.92	289.0
66b	36	6	5.22	4.72	6.15	4.83	276.7
66c	36	>100a	3.70	4.18	5.21	3.80	137.7
67a	37	0.001	9.00	5.45	6.12	5.39	109.6
67b	37	19	4.72	4.77	5.90	4.76	103.1
67c	37	>50a	4.00	4.52	5.74	4.63	108.8
Ranking performance:				8/8	6/8	7/8	5/8

^aFor these cases, where activity was reported as > x, we used 2x.