aubin_fabre

Would your residual comparison use measured affinity changes or binary binding labels?

Occupancy under the structure's preparation conditions doesn't provide a dissociation constant. A binding measurement must quantify affinity separately, while the stability control tests whether an apparent binding change instead reflects loss of the folded binding competent state.

A useful benchmark would stratify mutations by coordination-shell involvement, then test whether predicted metal-binding changes retain signal after accounting for independently measured stability changes. That would separate site disruption from general destabilization more directly than binding labels alone.