TrustBinder PD-L1 de novo binder design set (100 designs)
收藏资源简介:
Generation-stage output ("design set") audited in the TrustBinder preprint (https://github.com/brhanufen/trustbinder). This deposit makes the 100 de novo PD-L1 binder designs and their generation-oracle scores permanently citable so the design step is reproducible.Target: human PD-L1 (CD274) IgV domain from PDB 4ZQK, conditioned on the five PD-1-groove hotspot residues that define the competitive (PD-1-blocking) epitope.Pipeline: RFdiffusion3 → ProteinMPNN → Boltz-2; n = 100 de novo binders of 80 residues each; Boltz-2 interface ipTM was the selection score.Files: complexes.tgz (100 predicted binder+PD-L1 complex PDBs, chain A = binder); metrics.json (per-design Boltz-2 ipTM/pTM/pLDDT/PAE and sequences); interface_analysis.json (interface residues and PD-1-groove hotspot contacts); summary_table.csv (rank, ipTM, pTM, pLDDT, PAE, sequence per design); README.txt.These are the design outputs; the independent-oracle audit (AlphaFold2 cross-check, structural/sequence novelty, epitope agreement) is in the TrustBinder repository and preprint.



