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Figure 2
(a) Visual representation of HAMR algorithm logic as applied to a validation compound – paritaprevir-α at 1.4 Å data resolution. (b) Generalized logical flowchart for the most significant steps involved in the HAMR algorithm. In step 2, solutions can be ranked via LLG or R factor. In step 3, ΔRMSD represents the average RMSD change for each dihedral angle during a full 360° rotation in steps of 10°. In step 6, the amount of filtering is specified during setup and can be omitted for a more complete search of conformational space.

IUCrJ
Volume 13| Part 3| May 2026| Pages 273-281
ISSN: 2052-2525
https://doi.org/10.1107/S2052252526002095