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. 2019 Jul 2;5(8):1330–1341. doi: 10.1021/acscentsci.8b00912

Figure 1.

Figure 1

Comparison of rescoring results for docking cases using ideal SID AE data. For each of the 57 complexes, 10 000 poses were generated using RosettaDock and rescored using the Rosetta/SID scoring function. The best RMSD in the top 3 scoring models is shown with and without the incorporation of SID data. The selected structure improved or stayed the same for 54 cases, and in only one case, an undesirable increase of more than 1.5 Å was observed. Additionally, 10 cases improved by more than 10 Å.