Table 2.
Performance of the protocols submitted at stage 1 of the D3R competition
| Dataset | Protocol | ID | R | MUE (kcal mol −1) |
|---|---|---|---|---|
| Set1 | Expert opinion full | pbjwu | 0.16 ± 0.04 | 1.71 ± 0.08 |
| Expert opinion same charge | N/A | 0.17 ± 0.04 | 1.76 ± 0.09 | |
| Full | a3c8k | 0.16 ± 0.1 | 2.6 ± 0.1 | |
| Full guided | bolbu | 0.14 ± 0.03 | 1.9 ± 0.04 | |
| Same charge | 0psyy | 0.29 ± 0.04 | 1.9 ± 0.1 | |
| Set 2 | Expert opinion full | fxtpq | 0.23 ± 0.05 | 1.79 ± 0.09 |
| Expert opinion same charge | N/A | 0.03 ± 0.05 | 1.72 ± 0.1 | |
| Full | qvnq5 | − 0.57 ± 0.04 | 3.18 ± 0.22 | |
| Same charge | f6een | 0.2 ± 0.1 | 1.35 ± 0.12 |