Generate diverse sequences for candidate backbones.
mpnn_score, seq_recoveryRapid pLDDT filter to reduce pool before expensive validation.
binder_plddt ≥ 80High-accuracy multimer prediction to validate binder–target interface.
complex_iptm, i_psaeRank designs by predicted experimental success probability.
composite_scorepLDDTHigher is better (0–100). Per-residue structure confidence.pTMHigher is better (0–1). Full chain TM-score.ipTMHigher is better (0–1). Interface TM-score. Key binder metric.i_paeLower is better. Mean interface predicted aligned error.i_psaeLower is better. Interface score from aligned errors.ΔSASAHigher is better. Buried solvent-accessible surface area.RMSDLower is better. Root mean square deviation from reference.TM-scoreHigher is better (0–1). Topological similarity.PerplexityLower is better. ESM-2 sequence plausibility.RecoveryHigher is better. Fraction of native sequence recovered by MPNN.| Metric | Recommended | High Quality |
|---|---|---|
| complex_iptm | ≥ 0.70 | ≥ 0.75 |
| complex_plddt | ≥ 80.0 | ≥ 85.0 |
| complex_i_psae_mean | ≤ 6.0 | ≤ 5.0 |
| binder_plddt | ≥ 85.0 | ≥ 87.0 |
| mpnn_score | ≥ 0.4 | ≥ 0.5 |
| binder_RMSD | ≤ 2.5 | ≤ 2.0 |
| tm_score | ≥ 0.5 | ≥ 0.6 |