Campaign Manager

Campaign Manager

Goal-oriented design

From goal to pipeline

When user says: "I need 10 good binders for EGFR"

Campaign Planning:

Goal: 10 high-quality binders for EGFR
├── Achievable: Yes (standard target)
├── Recommended pipeline: rfdiffusion → proteinmpnn → chai → protein-qc
├── Estimated designs needed: 500 backbones (to get ~50 passing QC)
├── Estimated time: 8-12 hours total
├── Estimated cost: ~$60 (Modal GPU compute)
└── Expected yield:
    ├── After backbone (500): 500 structures
    ├── After sequence (×8): 4,000 sequences
    ├── After validation: 4,000 predictions
    ├── After QC (~10-15%): 400-600 candidates
    └── After clustering: 10-20 diverse final designs

---

Complete pipeline generator

Standard miniprotein binder campaign

# Step 1: Fetch and prepare target (5 min)
curl -o target.pdb "https://files.rcsb.org/download/{PDB_ID}.pdb"
# Trim to binding region if needed

# Step 2: Generate backbones (2-3h, ~$15)
# RFdiffusion runs from the official repo, not biomodals
python run_inference.py \
  inference.input_pdb=target.pdb \
  contigmap.contigs=[A1-150/0 70-100] \
  ppi.hotspot_res=[A45,A67,A89] \
  inference.num_designs=500

# Checkpoint: ls output/*.pdb | wc -l  # Should be 500

# Step 3: Design sequences (1-2h, ~$10)
for f in output/*.pdb; do
  modal run modal_ligandmpnn.py \
    --input-pdb "$f" \
    --params-str "--number_of_batches 8 --temperature 0.1"
done

# Checkpoint: grep -c "^>" output/seqs/*.fa  # Should be ~4000

# Step 4: Quick ESM2 filter (30 min, ~$5, optional)
modal run modal_esm2_predict_masked.py --input-faa output/all_seqs.fa
# Filter sequences with PLL  0.85, ipTM > 0.5, scRMSD  0.85).mean()
    iptm_pass = (df['ipTM'] > 0.50).mean()
    scrmsd_pass = (df['scRMSD']  0.85) & (df['ipTM'] > 0.5) & (df['scRMSD']  0.15:
        health = "EXCELLENT"
    elif all_pass > 0.10:
        health = "GOOD"
    elif all_pass > 0.05:
        health = "MARGINAL"
    else:
        health = "POOR"

    # Identify top issue
    issues = []
    if plddt_pass  15% | Proceed to selection |
| GOOD | 10-15% | Proceed, normal yield |
| MARGINAL | 5-10% | Review failure tree |
| POOR | < 5% | Diagnose and restart |

---

## Cost estimation

### Per-tool costs (Modal)

| Tool | GPU | $/hour | Typical Job | Cost |
|------|-----|--------|-------------|------|
| RFdiffusion | A10G | ~$1.20 | 500 designs/2h | ~$2.50 |
| ProteinMPNN | T4 | ~$0.60 | 4000 seq/1.5h | ~$1.00 |
| ESM2 (PLL) | A10G | ~$1.20 | 4000 seq/30min | ~$0.60 |
| AlphaFold | A100 | ~$4.50 | 4000 preds/4h | ~$18.00 |
| Chai | A100 | ~$4.50 | 500 preds/1h | ~$4.50 |

### Campaign cost estimates

| Campaign Size | Total Cost | Notes |
|---------------|------------|-------|
| Small (100 bb) | ~$15 | Quick exploration |
| Standard (500 bb) | ~$60 | Most campaigns |
| Large (1000 bb) | ~$120 | Comprehensive |
| XL (5000 bb) | ~$600 | Very thorough |

---

## Pipeline variants

### High-throughput (maximize diversity)

```bash
# More backbones, fewer sequences each (RFdiffusion from the official repo)
python run_inference.py inference.num_designs=2000
modal run modal_ligandmpnn.py --input-pdb bb.pdb --params-str "--number_of_batches 4 --temperature 0.2"

High-quality (maximize per-design quality)

# Fewer backbones, more sequences each, lower temperature
python run_inference.py inference.num_designs=200
modal run modal_ligandmpnn.py --input-pdb bb.pdb --params-str "--number_of_batches 32 --temperature 0.1"

Quick exploration (fast iteration)

# Small batch, ESMFold2 for fast single-sequence folding
# RFdiffusion runs from the official repo (not biomodals); see the rfdiffusion skill
modal run modal_ligandmpnn.py --input-pdb bb.pdb --params-str "--number_of_batches 8"
modal run modal_esmfold2.py --input-faa all_seqs.fa

---

See also

• Tool-specific parameters: rfdiffusion, proteinmpnn, mosaic, chai, boltz, alphafold
• QC thresholds and filtering: protein-qc
• Tool selection guidance: binder-design

Source & license

This open-source skill is cataloged on AgentStack and links to its original source — we do not rehost the code.

• Author: adaptyvbio
• Source: adaptyvbio/protein-design-skills
• License: MIT

Install and usage instructions live in the source repository linked above.