Fig. 5: Performance of ANSURR against geometry-based measures.

The top part shows correlations between geometry-based measures and a RMSD score, b correlation score. The statistical significance of the correlation coefficient is indicated by ***p < 0.001, **p < 0.01, and *p < 0.05, determined using a two-tailed Pearson test. p values are (top to bottom) a 1 × 10⁻¹⁶, 4 × 10⁻¹⁷, 2 × 10⁻¹³, 0.44 b 8 × 10⁻⁵, 2 × 10⁻⁴, 2 × 10⁻⁵, 8 × 10⁻³. c Comparison of ANSURR to ResProx, using 300 decoys generated by 3DRobot for the test PDB file 1cfc. The horizontal axis is the Global Distance Test, a measure of similarity to the test structure (see Fig. 3), which is indicated by the red asterisk. The left box assesses the decoys using ANSURR, where for simplicity we have combined the RMSD score and correlation score into a single sum. There are no decoys with better ANSURR score than the test structure. The right box assesses the same set of decoys using ResProx. There are 57 decoys with better (i.e., lower) ResProx values than the test structure. See Supplementary Fig. 2 for more comparisons.