Table 3.
Performance of geometric potentials versus Rosetta energy function for selecting low-RMSD antibody decoys
| Energy terms | Top 1 |
Top 5 |
||||||
|---|---|---|---|---|---|---|---|---|
| Better | Same | Worse | ΔRMSD | Better | Same | Worse | ΔRMSD | |
| d | 27 | 9 | 13 | –1.1 | 22 | 14 | 13 | –0.5 |
| ω | 30 | 8 | 11 | –1.3 | 26 | 14 | 9 | –0.4 |
| θ | 31 | 7 | 11 | –1.5 | 23 | 13 | 13 | –0.7 |
| φ | 29 | 7 | 13 | –1.4 | 26 | 14 | 9 | –0.8 |
Notes: Top-1 metrics compare the RMSD of the best-scoring structure by Rosetta energy against that of a given DeepH3 potential. Top-5 metrics compare the lowest-RMSD structure among the five best-scoring structures selected by Rosetta energy and that of a given DeepH3 potential. The average difference in RMSD between the structures selected by a given DeepH3 potential and Rosetta energy is reported as ΔRMSD (Å).