Constrained Generative Design Frameworks For Computational Discovery of Target-Specific DARPin Candidates

Applying unconstrained generative protein models to fixed structural scaffolds can produce systematic design artifacts, including a "Glycine Trap" characterized by the enrichment of glycine at structurally incompatible positions. Furthermore, optimizing sequences against artificial rigid-body docking geometries induces reward-hacking and severe geometric hallucinations. In addition, the highly…

biorxiv.org ·7d ago

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Constrained Generative Design Frameworks For Computational Discovery of Target-Specific DARPin Candidates

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