Dataset for: Multi-objective VHH discovery through integrated high-throughput screening and AlphaFold3-guided structural prioritisation

structures.tar.xz contains AlphaFold3 predictions output files for all predicted complexes.

combined_data.xlsx contains four sheets:

1.  all V_HH sequences obtained from deep sequencing, annotated with the corresponding yeast display population;
2. all V_HH s for which AlphaFold 3 complex predictions were generated with one or more toxins. For each V_HH-toxin pair, the table reports ipTM and pTM scores from the top-ranked model; entries are NA where a given V_HH was not predicted against that toxin;
3. all V_HH s tested in the split-luciferase assay, including ipTM values for each target (αCbtx, αBgtx, cLNTx) and both raw and processed expression and binding measurements;
4. split-luciferase binding and expression data for CamSol- and structural-evolution designed V_HH variants, together with their corresponding wild-type sequences.