Author

H L Le

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#protein folding Open access Oct 2026

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

Virtual-screening cascades combine learned affinity prediction, co-folding, physics-based rescoring and molecular dynamics, but each score requires an independent control. We audited these stages for the Kelch-like ECH-associated protein 1 (Keap1)–nuclear factor erythroid 2-related factor 2 (Nrf2) interaction using a 1...

H L Le · ChemRxiv · 0 citations

#diffusion models Open access Sep 2026

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...

H L Le · ChemRxiv · 0 citations