Table 3. Experimentally observed and predicted IC50 values for 17 cyclic AMP-dependent protein kinase-inhibitor complexes.

PDB_ID	LIG_ID	Experimental IC50 (nM)	Experimental log ( IC50 (nM))	Back-check Prediction
1STC	STU	51	1.71	1.45 (0.26)
1SVE	I01	5	0.7	0.99 (-0.29)
1XH4	R69	30	1.48	1.58 (-0.10)
1YDS	IQS	5300	3.72	3.13 (0.59)
2C1A	I5S	170	2.23	2.23 (0.00)
2F7X	4EA	38	1.58	1.64 (-0.06)
2GNI	M77	7605	3.88	3.59 (0.29)
2JDS	L20	27	1.43	1.45 (-0.01)
2OH0	2PY	18	1.26	1.21 (0.04)
2OJF	4PY	110	2.04	2.15 (-0.11)
2UW6	GVO	280	2.45	3.07 (-0.62)
2UZT	SS3	14	1.15	1.11 (0.04)
3L9L	L9L	167	2.22	1.78 (0.45)
3MVJ	XFE	3200	3.51	3.77 (-0.27)
3OW3	SMY	742	2.87	2.88 (-0.01)
3ZO2	15I	80	1.9	2.10 (-0.19)
4C35	NU3	560	2.75	2.76 (-0.01)
			Average deviation	0.28
Note: The deviation between the predicted and experimental IC50 values is given in parenthesis.