Table 4.
ALiBERO-Set docking results.a
| Protein | ALiBERO-Set 3DAC separation | ||||
|---|---|---|---|---|---|
| no cut-off | 2.8 units cut-off | Best pockets combination PDB | ROC | NSQ_AUC | |
| CDK2 | 20/26 (77%) | 17/26 (65%) | 1y91 + 2uzo + 2r3i + 1h1q + 2c6i | 0.75 | 0.58 |
| CS: 0.74 | CS: 0.68 | (+ 3ig7/3igg) | 0.76 | 0.6 | |
|
| |||||
| THRB | 20/24 (83%) | 17/24 (71%) | 2jh0 + 2pks | 0.83 | 0.63 |
| CS: 0.80 | CS: 0.74 | ||||
|
| |||||
| HS90A | 15/17 (88%) | 14/17 (82%) | 2vcj | 0.91 | 0.82 |
| CS: 0.83 | CS: 0.80 | (+ 1uy6/2cct/2uwd/1uy7/1uy8) | |||
|
| |||||
| FA10 | 10/11 (91%) | 9/11 (82%) | 2fzz + 2p95 | 0.97 | 0.96 |
| CS: 0.87 | CS: 0.82 | ||||
|
| |||||
| LKHA4 | 18/23 (78%) | 16/23 (70%) | 3fh5 + 3fhe +3chr | 0.80 | 0.73 |
| CS: 0.78 | CS: 0.74 | (or 3fh5 + 3fhe) | 0.75 | 0.64 | |
|
| |||||
| BACE1 | 18/18 (100 %) | 18/18 (100%) | 2iqg + 2ph8 + 1w51 | 0.93 | 0.91 |
| CS: 0.98 | CS: 0.98 | (+ 3l5e) | 0.96 | 0.94 | |
|
| |||||
| SRC | 14/15 (93%) | 13/15 (87%) | 1o42 + 1o44 | 0.95 | 0.93 |
| CS: 0.89 | CS: 0.86 | ||||
|
| |||||
| MK14 | 5/7 (71%) | 4/7 (57%) | 1wbs + 3e93 + 3hll | 0.95 | 0.94 |
| CS: 0.69 | CS: 0.61 | ||||
|
| |||||
| CHK1 | 5/5 (100%) | 5/5 (100%) | 2hog + 2hxq | 0.88 | 0.85 |
| CS: 0.92 | CS: 0.92 | (or 2wmw + 2hxq) | |||
a
The results are presented as a ratio of successfully-predicted 3DACs and the total number of 3DAC-pairs within a protein family. The combination of pockets providing the best performance is listed explicitly, together with the respective ROC and NSQ_AUC values.