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Per-Stage Controls and Failure Modes in a Co-Folding Virtual Screening Cascade for the Keap1–Nrf2 Interaction

Virtual-screening cascades assembled from co-folding and learned-affinity models are now routine, and each stage is usually trusted on the strength of its own score. We measured, stage by stage, whether those scores carry the information a practitioner would attribute to them, using the Keap1–Nrf2 protein–protein inter...