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. 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 3.

Statistics on Data Sets Used for FEP+ Calculations

protein system
T4 lysozyme L99A BRD4 MCL-1 Tyk2 A2A
no. ligands 13 21 15 16 9
experimental binding affinity range (kcal/mol) 2.10 5.60 2.27 4.28 2.97
ligand series reference 46 40, 41 42 43, 44 45
expected FEP+ R2-valuea 0.33 ± 0.21 0.70 ± 0.10 0.13 ± 0.15 0.48 ± 0.16 0.39 ± 0.22
expected expt. R2-valuea 0.59 ± 0.17 0.88 ± 0.04 0.24 ± 0.18 0.74 ± 0.09 0.66 ± 0.16
a

Calculated according to Brown et al.71 We assume an RMSE of 1.1 kcal/mol for FEP+ calculations and 0.4 kcal/mol for experimental binding energies.