| unopt | amino acid specific | atom specific | amino acid × atom specific | unopt | amino acid specific | atom specific | amino acid × atom specific | unopt | amino acid specific | atom specific | amino acid × atom specific |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Optimisation (Benchmark 2.0, 15°) | ||||||||||||
 | Enzyme-Inhibitor (22) | Antibody-Antigen (18) | Others (30) | |||||||||
No on 1 | 0 | 1 | 3 | 3 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 |
No = 10 | 2 | 5 | 6 | 9 | 1 | 1 | 3 | 3 | 0 | 2 | 1 | 1 |
No = 50 | 4 | 12 | 13 | 14 | 1 | 3 | 6 | 5 | 1 | 4 | 5 | 5 |
No = 100 | 6 | 15 | 16 | 16 | 2 | 9 | 8 | 8 | 2 | 6 | 8 | 7 |
Average | 1222 | 370 | 242 | 283 | 3119 | 462 | 267 | 295 | 3088 | 1560 | 1303 | 1323 |
Validation (Literature-data, 12°) | ||||||||||||
 | Enzyme-Inhibitor (21) | Antibody-Antigen (4) | Others (4) | |||||||||
No on 1 | 1 | 1 | 1 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
No = 10 | 2 | 5 | 7 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
No = 50 | 6 | 10 | 14 | 12 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
No = 100 | 8 | 12 | 14 | 13 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Average | 918 | 720 | 669 | 606 | 9887 | 568 | 499 | 442 | 3493 | 5761 | 3513 | 4188 |