Mirror-Score: Calibrated, Inference-only Scoring Exposes the Limits of Sequence-compatibility Ranking in D-peptide Design

arXiv cs.AISeptember 30, 2026en

arXiv:2609.36057v1 Announce Type: new Abstract: D-peptides combine protease resistance with high target specificity, but computational design of D-peptide binders remains immature. Mirror-Peptidizer introduced an in silico mirror-image screening pipeline using target reflection, backbone generation, and ProteinMPNN sequence design, but its raw ProteinMPNN negative log-likelihood (NLL) ranking was not validated against measured affinities, and only 4 of 9 tested MDM2 designs bound detectably. We introduce Mirror-Score, a calibrated, inference-only scoring framework for heterochiral D-peptide/L-protein complexes, and a public benchmark of 31 crystal complexes across four target families, inclu

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