Table 3.

Estimate of the uncertainty of the calculations.

System	Ligand 1	Ligand 2	Run_1 (kcal/mol)	Run_2 (kcal/mol)	Run_3 (kcal/mol)	Average (kcal/mol)	Standard Deviation (kcal/mol)
Thrombin	1d	1c	−0.20	−0.15	−0.15	−0.17	0.03
	6e	6b	0.60	0.75	0.75	0.70	0.09
TYK2	ejm 31	ejm 46	−0.75	−0.85	−0.65	−0.75	0.10
	jmc 28	jmc 30	−2.00	−2.00	−1.90	−1.97	0.06
JNK1	18626–1	18624–1	1.50	0.95	1.05	1.17	0.29
	18659–1	18634–1	−0.95	−1.10	−0.35	−0.80	0.40
CDK2	22	lhlr	−0.55	−0.90	−0.70	−0.72	0.18
	1oiy	1h1q	1.65	1.70	2.85	2.07	0.68
PTP1B	23466	23475	−1.50	−1.60	−2.65	−1.92	0.64
	20670(2qbs)	23330(2qbq)	−1.65	−1.40	−1.85	−1.63	0.23
BACE	CAT-13a	CAT-17g	1.95	1.10	1.65	1.57	0.43
	CAT-4p	CAT-13k	−1.45	−1.20	−0.85	−1.17	0.30
MCL1	26	57	−0.85	−1.05	−1.00	−0.97	0.10
	68	45	−0.75	−0.70	−0.85	−0.77	0.08
P38	p38a_2aa	p38a_2bb	−1.35	−0.20	0.65	−0.30	1.00
	p38a_3fly	p38a 3fmh	0.00	−0.35	0.85	0.17	0.62
Overall							0.33