Fig. 3.

Effectiveness of predicted inter-residue geometries for decoy discrimination. (A, B) Comparison of the quality of structures selected by Rosetta energy and DeepH3 energy (using all geometric potentials). The quality of structures is considered the same if the difference in RMSD is within ±0.25 Å, indicated with dashed lines. (A) DeepH3 energy selected better-, same- and worse-RMSD structures for 33, 6 and 10 out of 49 targets, respectively, when the best-scoring structures were compared (top 1). (B) When the set of five best-scoring structures were considered (top 5), DeepH3 energy identified better-, same- and worse-RMSD structures for 24, 16 and 9 out of 49 targets, respectively. (C) Comparison of the discrimination scores for Rosetta energy and DeepH3 energy