. Author manuscript; available in PMC: 2018 Jan 22.

Published in final edited form as: J Chem Inf Model. 2016 Nov 18;56(12):2388–2400. doi: 10.1021/acs.jcim.6b00362

Table 4.

Statistics for FEP+ Results

protein system	protein structure	RMSD series ligand core (Å)^a	R²^b	slope^b	MUE (kcal/mol)	RMSE (kcal/mol)^b	PI
BRD4	3mxf	0.2 ± 0.4/0.6 ± 0.6/0.6 ± 0.9	0.61 [0.24,0.84]	0.65 [±0.72]	1.39	1.62 [0.93,1.83]	0.86
	hm-3s91	0.4 ± 0.0/2.2 ± 0.1/0.5 ± 0.0	0.61 [0.24,0.84]	0.65 [±0.72]	1.18	1.44 [0.88,1.72]	0.82
	hm-3oni	0.5 ± 0.3/2.4 ± 0.1/0.6 ± 0.0	0.68 [0.33,0.87]	0.65 [±0.66]	1.37	1.60 [0.93,1.82]	0.86
MCL-1	4hw3	0.2 ± 0.3	0.19 [0.04,0.66]	0.92 [±1.55]	0.83	1.03 [0.70,1.60]	0.71
	hm-2nl9	2.9 ± 0.2	0.21 [0.03,0.68]	0.68 [±1.30]	0.56	0.77 [0.60,1.39]	0.71
	hm-4lvt	3.7 ± 0.1	0.27 [0.01,0.72]	0.88 [±1.36]	0.76	0.86 [0.64,1.47]	0.84
Tyk2	4gih	1.1 ± 0.2	0.66 [0.26,0.88]	0.51 [±0.63]	0.64	0.79 [0.63,1.33]	0.88
	hm-3eyg	1.7 ± 0.0	0.71 [0.33,0.90]	0.54 [±0.63]	0.65	0.83 [0.65,1.36]	0.93
	hm-3eqr	1.7 ± 0.0	0.92 [0.77,0.97]	0.65 [±0.45]	0.39	0.53 [0.52,1.09]	0.99
	hm-1byg	2.4 ± 0.0	0.69 [0.30,0.89]	0.54 [±0.63]	0.63	0.81 [0.64,1.35]	0.88
	3nyx	1.3 ± 0.0	0.80 [0.49,0.93]	0.57 [±0.57]	0.49	0.66 [0.58,1.21]	0.93
A_2A	4eiy	2.2 ± 0.1	0.39 [0.01,0.83]	0.74 [±1.18]	0.81	0.93 [0.63,1.66]	0.83
	hm-4amj	5.6 ± 0.0	0.47 [0.00,0.86]	1.25 [±1.41]	1.50	1.87 [0.89,2.35]	0.83

Average RMSD between ligand poses used for FEP+ calculations and the cocrystallized ligand of the reference crystal structure. RMSD values were only calculated for heavy atoms of the central ring scaffold. In the case of BRD4 three different subseries were treated independent and thus individual RMSD values are reported.

Error intervals at a 95% confidence limit are calculated according to the work of Nicholls.⁷²