Autonomous Protein Binder Protocol Studio
AI Agent De Novo Science Engine
Run Autonomous Campaign
Compare Heuristic vs Auto
Export Lead Candidates
Target & Sampling Config
Target Protein
PD-L1 (Checkpoint / Cancer Immunotherapy)
EGFR Kinase Domain (Oncology Target)
IL-6 Receptor (Inflammatory Cytokine)
SARS-CoV-2 Spike RBD (Viral Surface)
Backbone Scaffold
Helical bundle (3-helix, ~65 aa)
Beta-hairpin repeat (~50 aa)
Mini TIM-barrel (~80 aa)
Epitope Hotspot Patch
Backbone Diffusion Budget (
500
)
Inverse Folding Temp (
0.20
)
Strictness Cutoffs
Min pLDDT
Max PAE (Å)
Autonomous Execution Loop
Ready
Stage 1
Epitope Profiling
4 Hotspots Locked
Stage 2
Diffusion Sampling
500 Backbones
Stage 3
Sequence Design
4,000 Sequences
Stage 4
In Silico Filter
324 Passed (8.1%)
Evaluated Candidates
4,000
Passed pLDDT / PAE
324
Best Affinity (dG)
-44.2 kcal
Protocol Efficiency
94.2%
Autonomous Agent Protocol
Design Iteration Cycles
1 round
Hotspot Alignment Yield
94.2%
High-Affinity Leads (< -38 dG)
12 leads
Manual Heuristic Pipeline
Design Iteration Cycles
6 - 12 rounds
Hotspot Alignment Yield
38.5%
High-Affinity Leads (< -38 dG)
2 leads
Biophysical Pareto Distribution (pLDDT vs. ΔG Binding)
Teal: Filter Passed
Hotspot Contact Interface Map
PD-L1 Patch
Top Ranked In Silico Binder Leads
Sorted by Predicted Affinity ΔG
Rank
Candidate ID
Sequence Preview (N → C)
pLDDT
PAE (Å)
Buried SASA (Ų)
ΔG (kcal/mol)
Status
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