Table 1. Interaction prediction performance averaged over all templates.
| AUCb | Affinity Correlationc | Enrichment of the top 10% of binders (%)d |
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Target | Bcl-xL | Bfl-1 | Mcl-1 | Meane | Bcl-xL | Bfl-1 | Mcl-1 | Mean e | Bcl-xL | Bfl-1 | Mcl-1 | Meane |
| FoldX | 0.68 ± 0.11 (3)f |
0.75 ± 0.06 (2) |
0.82 ± 0.08 (6) |
0.75 ± 0.06 (14) |
0.23 ± 0.11 (1) |
0.34 ± 0.07 (2) |
0.37 ± 0.11 (3) |
0.31 ± 0.06 (9) |
20.3 ± 6.6 (1) |
19.9 ± 4.0 (0) |
23.4 ± 8.2 (0) |
21.4 ± 1.8 (1) |
| Rosetta | 0.69± 0.05 (1) |
0.72 ± 0.02 (2) |
0.85 ± 0.03 (12) |
0.75 ± 0.07 (15) |
0.24 ± 0.06 (1) |
0.32 ± 0.03 (2) |
0.45 ± 0.04 (16) |
0.34 ± 0.09 (19) |
20.5 ± 3.8 (1) |
18.96 ± 3.6 (0) |
24.44 ± 4.4 (13) |
24.3 ± 6.7 (14) |
| dTERMen | 0.75 ± 0.06 (11) |
0.73 ± 0.03 (2) |
0.83 ± 0.06 (7) |
0.78 ± 0.04 (20) |
0.35 ± 0.07 (13) |
0.32 ± 0.04 (2) |
0.44 ± 0.10 (6) |
0.37 ± 0.05 (21) |
29.9 ± 4.9 (13) |
27.5 ± 1.4 (6) |
35.2 ± 35.1 (12) |
30.9 ± 3.2 (34) |
a:
Average and standard deviation of the reported performance metric over all templates.
b:
Area under the ROC curve for discriminating the top 20% of binders from the bottom 20%.
c:
Pearson correlation between predicted and experimental binding energy.
d:
Percentage of top 10% of binders found in the predicted top 10% of binders.
e:
Average and standard deviation of performance over all three proteins.
f:
The number in parentheses is the number of templates for which the indicated method gave the best performance, out of the three methods tested. The total number of templates was 15 for Bcl-xL, 6 for Bfl-1 and 25 for Mcl-1.