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. Author manuscript; available in PMC: 2017 Nov 1.
Published in final edited form as: J Comput Aided Mol Des. 2016 Sep 27;30(11):927–944. doi: 10.1007/s10822-016-9954-8

Table 2.

Error metrics were calculate for each set of predictions, including root-mean-squared error (RMSE), average unsigned error (AUE), average signed error (ASE), Kendall’s tau (tau), and Pearson’s R (R). Error slope refers to the slope of data in a QQ Plot. Indicated submissions included only batch 0a or batches 0 and 1b.

ID ASE RMSE AUE tau R Err. slope
01b 2.3 ± 0.8 5.1 ± 0.5 4.3 ± 0.5 0.13 ± 0.13 0.20 ± 0.18 0.44 ± 0.09
02 −0.5 ± 0.3 2.3 ± 0.3 1.7 ± 0.2 0.48 ± 0.07 0.63 ± 0.07 0.69 ± 0.07
03b −7.6 ± 3.4 21.3 ± 2.6 15.9 ± 2.4 0.52 ± 0.10 0.59 ± 0.12 −0.00 ± 0.00
04a 1.6 ± 0.5 2.5 ± 0.6 1.9 ± 0.4 0.77 ± 0.12 0.87 ± 0.05 0.77 ± 0.13
05 −8.2 ± 0.4 8.7 ± 0.4 8.2 ± 0.4 0.29 ± 0.08 0.39 ± 0.11 0.21 ± 0.04
06 1.8 ± 0.5 4.0 ± 0.3 3.4 ± 0.3 0.46 ± 0.09 0.61 ± 0.10 0.58 ± 0.07
07 0.5 ± 0.5 3.3 ± 0.5 2.5 ± 0.3 0.34 ± 0.08 0.51 ± 0.11 0.33 ± 0.07
08 −1.7 ± 0.4 3.5 ± 0.5 2.5 ± 0.3 0.58 ± 0.06 0.70 ± 0.06 0.60 ± 0.07
09 −5.5 ± 0.4 6.3 ± 0.5 5.5 ± 0.4 0.29 ± 0.08 0.40 ± 0.10 0.26 ± 0.05
10 0.3 ± 0.4 3.1 ± 0.3 2.6 ± 0.3 0.51 ± 0.07 0.69 ± 0.08 0.79 ± 0.07
11 −4.4 ± 1.7 13.3 ± 2.5 6.9 ± 1.6 0.45 ± 0.09 0.53 ± 0.09 0.39 ± 0.07
12 −5.5 ± 2.5 19.4 ± 1.9 15.0 ± 1.7 0.37 ± 0.09 0.39 ± 0.12 −0.00 ± 0.00
13a −11.1 ± 5.0 21.0 ± 5.0 12.2 ± 4.8 0.56 ± 0.17 0.43 ± 0.22 0.59 ± 0.17
14 −0.7 ± 0.4 2.7 ± 0.4 2.0 ± 0.3 0.57 ± 0.06 0.72 ± 0.06 0.66 ± 0.08
15 −1.4 ± 0.4 3.3 ± 0.5 2.3 ± 0.3 0.57 ± 0.07 0.70 ± 0.06 0.61 ± 0.07
16 0.5 ± 0.3 2.1 ± 0.2 1.7 ± 0.2 0.73 ± 0.04 0.84 ± 0.03 0.46 ± 0.08
17 −4.2 ± 0.4 5.0 ± 0.5 4.2 ± 0.4 0.36 ± 0.08 0.51 ± 0.10 0.50 ± 0.06
18 −0.8 ± 0.4 2.7 ± 0.4 2.0 ± 0.3 0.47 ± 0.08 0.60 ± 0.07 0.62 ± 0.08
19 1.5 ± 0.3 2.7 ± 0.2 2.3 ± 0.2 0.54 ± 0.06 0.75 ± 0.06 0.83 ± 0.06
20 −2.3 ± 0.4 3.6 ± 0.5 2.7 ± 0.3 0.55 ± 0.07 0.70 ± 0.06 0.48 ± 0.07
21 −1.2 ± 0.4 3.4 ± 0.6 2.4 ± 0.3 0.44 ± 0.08 0.45 ± 0.16 0.58 ± 0.07
22 1.6 ± 0.5 3.9 ± 0.3 3.1 ± 0.3 0.29 ± 0.09 0.48 ± 0.11 0.68 ± 0.08
23 1.9 ± 0.5 4.0 ± 0.4 3.0 ± 0.4 0.42 ± 0.07 0.58 ± 0.07 0.78 ± 0.08
24a 2.3 ± 0.7 3.3 ± 0.8 2.5 ± 0.6 0.77 ± 0.13 0.88 ± 0.05 0.67 ± 0.15
25 0.0 ± 0.5 3.6 ± 0.4 2.9 ± 0.3 0.53 ± 0.07 0.70 ± 0.07 0.71 ± 0.07
26 2.3 ± 0.7 5.6 ± 0.4 4.6 ± 0.4 0.25 ± 0.08 0.37 ± 0.11 0.46 ± 0.07
27 −0.2 ± 0.4 2.6 ± 0.4 1.8 ± 0.2 0.49 ± 0.07 0.61 ± 0.08 0.66 ± 0.07
28 −2.3 ± 0.4 3.6 ± 0.5 2.7 ± 0.3 0.54 ± 0.07 0.69 ± 0.07 0.47 ± 0.07
29 −6.7 ± 0.4 7.2 ± 0.4 6.7 ± 0.4 0.33 ± 0.08 0.45 ± 0.11 0.28 ± 0.04
30 2.5 ± 0.5 4.3 ± 0.3 3.7 ± 0.3 0.39 ± 0.10 0.52 ± 0.12 0.53 ± 0.07
31 −1.0 ± 0.3 2.7 ± 0.3 2.0 ± 0.3 0.56 ± 0.07 0.72 ± 0.06 0.63 ± 0.08
32 2.5 ± 0.4 3.5 ± 0.2 3.1 ± 0.2 0.47 ± 0.07 0.64 ± 0.07 0.25 ± 0.06
33 −0.1 ± 0.5 3.4 ± 0.3 2.8 ± 0.3 0.53 ± 0.07 0.71 ± 0.07 0.73 ± 0.07
34 −1.3 ± 0.4 3.0 ± 0.4 2.2 ± 0.3 0.56 ± 0.06 0.69 ± 0.07 0.61 ± 0.07
35 0.5 ± 0.4 2.9 ± 0.3 2.2 ± 0.2 0.36 ± 0.08 0.54 ± 0.09 0.35 ± 0.07
36 1.1 ± 0.3 2.6 ± 0.2 2.1 ± 0.2 0.57 ± 0.07 0.75 ± 0.06 0.50 ± 0.07
37a −7.1 ± 4.9 19.6 ± 4.1 13.9 ± 3.7 0.59 ± 0.16 0.41 ± 0.22 −0.00 ± 0.00
38 0.8 ± 0.4 3.3 ± 0.3 2.7 ± 0.3 0.41 ± 0.08 0.58 ± 0.08 0.78 ± 0.07
39 1.6 ± 0.3 2.6 ± 0.2 2.1 ± 0.2 0.49 ± 0.08 0.65 ± 0.10 0.63 ± 0.08
40 0.4 ± 0.3 2.6 ± 0.3 1.9 ± 0.2 0.48 ± 0.07 0.61 ± 0.08 1.16 ± 0.05
41 0.3 ± 0.4 3.2 ± 0.3 2.7 ± 0.3 0.53 ± 0.07 0.69 ± 0.07 0.77 ± 0.07
42 4.6 ± 0.4 5.3 ± 0.4 4.6 ± 0.3 0.50 ± 0.08 0.61 ± 0.11 0.15 ± 0.05
43 −0.7 ± 0.4 3.0 ± 0.4 2.3 ± 0.3 0.51 ± 0.08 0.67 ± 0.08 0.94 ± 0.07
44 −0.6 ± 0.3 2.4 ± 0.3 1.8 ± 0.2 0.47 ± 0.07 0.63 ± 0.07 0.70 ± 0.07
45 0.9 ± 0.5 3.6 ± 0.3 2.9 ± 0.3 0.38 ± 0.08 0.58 ± 0.10 0.71 ± 0.07
46 −8.3 ± 0.5 9.1 ± 0.6 8.3 ± 0.5 0.23 ± 0.08 0.31 ± 0.10 0.14 ± 0.03
47 −1.3 ± 0.4 3.3 ± 0.5 2.2 ± 0.3 0.58 ± 0.06 0.71 ± 0.06 0.62 ± 0.08
48 1.5 ± 0.4 3.0 ± 0.3 2.3 ± 0.3 0.38 ± 0.07 0.55 ± 0.08 0.42 ± 0.07
49 −1.1 ± 0.4 3.3 ± 0.4 2.6 ± 0.3 0.42 ± 0.07 0.58 ± 0.07 0.78 ± 0.07
50b −7.1 ± 2.7 16.6 ± 3.2 9.2 ± 2.4 0.60 ± 0.09 0.66 ± 0.08 0.38 ± 0.10
51 1.7 ± 0.7 5.2 ± 0.4 4.3 ± 0.4 0.31 ± 0.08 0.46 ± 0.11 0.46 ± 0.08
52a −3.5 ± 1.1 5.4 ± 0.6 4.8 ± 0.7 0.56 ± 0.14 0.59 ± 0.14 0.23 ± 0.10
53 0.5 ± 0.4 2.8 ± 0.3 2.2 ± 0.2 0.44 ± 0.09 0.58 ± 0.10 1.00 ± 0.06
54 −1.0 ± 0.3 2.7 ± 0.3 1.9 ± 0.2 0.56 ± 0.07 0.70 ± 0.06 0.65 ± 0.08
55b −11.6 ± 3.3 22.3 ± 3.0 13.7 ± 3.1 0.59 ± 0.09 0.61 ± 0.11 0.38 ± 0.09
56 −1.1 ± 0.4 3.3 ± 0.5 2.2 ± 0.3 0.57 ± 0.06 0.71 ± 0.06 0.67 ± 0.08
57 −10.2 ± 2.4 20.2 ± 2.3 12.6 ± 2.2 0.43 ± 0.09 0.42 ± 0.12 0.38 ± 0.07
58 −2.9 ± 0.5 4.8 ± 0.5 3.8 ± 0.4 0.30 ± 0.09 0.44 ± 0.11 0.55 ± 0.08
59a −4.2 ± 1.0 5.6 ± 0.6 5.2 ± 0.6 0.54 ± 0.15 0.55 ± 0.14 0.13 ± 0.07
60 0.2 ± 0.3 2.5 ± 0.4 1.9 ± 0.2 0.49 ± 0.08 0.60 ± 0.08 1.02 ± 0.06
61 −1.2 ± 0.5 3.4 ± 0.6 2.4 ± 0.3 0.44 ± 0.08 0.45 ± 0.16 0.53 ± 0.07
62 0.7 ± 0.5 3.5 ± 0.4 2.7 ± 0.3 0.27 ± 0.09 0.38 ± 0.12 0.73 ± 0.08
63 −4.5 ± 1.7 13.3 ± 2.5 6.9 ± 1.6 0.45 ± 0.09 0.52 ± 0.08 0.41 ± 0.07
64 1.3 ± 0.7 5.2 ± 0.4 4.4 ± 0.4 0.35 ± 0.08 0.51 ± 0.10 0.43 ± 0.07
65 −2.2 ± 0.5 4.4 ± 0.5 3.5 ± 0.4 0.24 ± 0.10 0.35 ± 0.12 0.61 ± 0.08
66 1.4 ± 0.7 5.4 ± 0.4 4.6 ± 0.4 0.34 ± 0.08 0.51 ± 0.10 0.41 ± 0.07
67a −5.0 ± 3.1 11.9 ± 4.5 6.2 ± 2.9 0.59 ± 0.17 0.58 ± 0.13 0.56 ± 0.17
68 2.5 ± 0.4 3.6 ± 0.3 3.1 ± 0.2 0.47 ± 0.07 0.64 ± 0.07 0.25 ± 0.06
69a −5.1 ± 2.9 11.9 ± 4.4 6.2 ± 2.8 0.59 ± 0.16 0.57 ± 0.12 0.59 ± 0.16
70b −7.0 ± 2.6 16.5 ± 3.2 9.2 ± 2.4 0.60 ± 0.09 0.67 ± 0.08 0.36 ± 0.10
71 −10.7 ± 0.4 11.2 ± 0.5 10.7 ± 0.4 0.22 ± 0.08 0.29 ± 0.11 0.16 ± 0.03
72 −2.6 ± 0.5 4.2 ± 0.6 3.0 ± 0.4 0.56 ± 0.06 0.70 ± 0.06 0.45 ± 0.07
73 0.3 ± 0.3 2.4 ± 0.3 1.8 ± 0.2 0.48 ± 0.08 0.64 ± 0.08 0.50 ± 0.08
74 −2.7 ± 0.4 4.2 ± 0.5 3.0 ± 0.4 0.56 ± 0.07 0.70 ± 0.06 0.44 ± 0.07
75 4.1 ± 0.4 5.1 ± 0.3 4.4 ± 0.3 0.23 ± 0.09 0.34 ± 0.12 0.29 ± 0.06
76 1.7 ± 0.7 5.3 ± 0.4 4.3 ± 0.4 0.32 ± 0.08 0.47 ± 0.10 0.47 ± 0.08