Agent skill
bio-immunoinformatics-epitope-prediction
Predict B-cell and T-cell epitopes using BepiPred, IEDB tools, and structure-based methods for vaccine and antibody design. Identify immunogenic regions in antigens. Use when designing vaccines, mapping antibody binding sites, or predicting immunogenic peptides.
Install this agent skill to your Project
npx add-skill https://github.com/FreedomIntelligence/OpenClaw-Medical-Skills/tree/main/skills/bio-immunoinformatics-epitope-prediction
SKILL.md
Version Compatibility
Reference examples tested with: pandas 2.2+
Before using code patterns, verify installed versions match. If versions differ:
- Python:
pip show <package>thenhelp(module.function)to check signatures
If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying.
Epitope Prediction
"Predict B-cell and T-cell epitopes in my protein" → Identify immunogenic regions in antigens for vaccine design using sequence-based and structure-based prediction tools.
- Python: IEDB API for B-cell epitope prediction (BepiPred)
- Python:
mhcflurryfor T-cell epitope MHC binding prediction
B-Cell Epitope Prediction
Goal: Predict linear B-cell epitopes from protein sequence using IEDB prediction tools.
Approach: Submit sequence to IEDB B-cell prediction API with selectable method (BepiPred-2.0 recommended) and parse tab-separated results.
BepiPred-2.0 (Sequence-Based)
import requests
def predict_bcell_epitopes_iedb(sequence, method='bepipred2'):
'''Predict B-cell epitopes using IEDB API
Methods:
- bepipred2: Deep learning (recommended)
- bepipred: Original BepiPred
- emini: Surface accessibility
- kolaskar-tongaonkar: Antigenicity
- parker: Hydrophilicity
BepiPred-2.0 uses deep learning on crystal structures
Threshold: >0.5 predicted as epitope (default)
'''
url = 'http://tools-cluster-interface.iedb.org/tools_api/bcell/'
params = {
'method': method,
'sequence_text': sequence
}
response = requests.post(url, data=params)
# Parse response (tab-separated)
lines = response.text.strip().split('\n')
header = lines[0].split('\t')
data = [line.split('\t') for line in lines[1:]]
return header, data
Parse BepiPred Results
import pandas as pd
def parse_bepipred_results(header, data, threshold=0.5):
'''Parse BepiPred output and identify epitope regions
Output columns:
- Position: Amino acid position
- Residue: Amino acid
- Score: BepiPred score (higher = more likely epitope)
Epitope threshold:
- >0.5: Default, balanced sensitivity/specificity
- >0.6: More stringent, fewer false positives
- >0.4: More sensitive, more candidates
'''
df = pd.DataFrame(data, columns=header)
df['Score'] = df['Score'].astype(float)
df['Position'] = df['Position'].astype(int)
# Identify epitope regions
df['is_epitope'] = df['Score'] > threshold
# Find continuous epitope regions
epitopes = []
current_epitope = []
for _, row in df.iterrows():
if row['is_epitope']:
current_epitope.append(row)
else:
if len(current_epitope) >= 5: # Minimum epitope length
epitopes.append({
'start': current_epitope[0]['Position'],
'end': current_epitope[-1]['Position'],
'sequence': ''.join(r['Residue'] for r in current_epitope),
'avg_score': sum(r['Score'] for r in current_epitope) / len(current_epitope)
})
current_epitope = []
return df, epitopes
T-Cell Epitope Prediction
Goal: Predict T-cell epitopes by MHC-I binding across multiple HLA alleles.
Approach: Query IEDB MHC-I API for each allele-sequence combination and aggregate predictions.
def predict_tcell_epitopes_iedb(sequence, alleles, method='recommended'):
'''Predict T-cell epitopes using IEDB
MHC-I methods:
- recommended: Consensus of methods
- netmhcpan_ba: NetMHCpan binding affinity
- netmhcpan_el: NetMHCpan eluted ligand
MHC-II methods:
- recommended
- netmhciipan
'''
url = 'http://tools-cluster-interface.iedb.org/tools_api/mhci/'
results = []
for allele in alleles:
params = {
'method': method,
'sequence_text': sequence,
'allele': allele,
'length': '9' # Most common for MHC-I
}
response = requests.post(url, data=params)
# Parse results...
return results
Linear vs Conformational Epitopes
Goal: Classify epitopes as linear (continuous) or conformational (discontinuous) and predict structure-based epitopes.
Approach: Distinguish by residue continuity in primary sequence; for conformational epitopes, use structure-based tools (DiscoTope, ElliPro) via web servers.
def classify_epitope_type(epitope_info):
'''Classify epitope as linear or conformational
Linear (continuous) epitopes:
- Consecutive amino acids in primary sequence
- ~10% of B-cell epitopes
- Easier to predict from sequence
Conformational (discontinuous) epitopes:
- Non-consecutive residues brought together by folding
- ~90% of B-cell epitopes
- Requires structure for prediction
'''
pass
def predict_conformational_epitopes(pdb_file, chain='A'):
'''Predict conformational B-cell epitopes from structure
Uses surface accessibility and protrusion index.
Requires 3D structure (PDB/mmCIF).
Tools:
- DiscoTope 2.0 (structure-based)
- ElliPro (protrusion)
- SEPPA 3.0
'''
# Structure-based prediction requires specialized tools
# Usually accessed via web servers
print('For conformational epitopes:')
print('- DiscoTope: http://tools.iedb.org/discotope/')
print('- ElliPro: http://tools.iedb.org/ellipro/')
pass
Combine Multiple Predictions
Goal: Improve epitope prediction reliability by combining multiple methods into a consensus score.
Approach: Run each method independently, threshold per method, then count agreements per position and assign confidence levels.
def consensus_epitope_prediction(sequence, methods=['bepipred2', 'emini', 'parker']):
'''Combine multiple prediction methods
Consensus approach improves reliability:
- Regions predicted by multiple methods more reliable
- Different methods capture different properties
Scoring:
- 3/3 methods: High confidence
- 2/3 methods: Moderate confidence
- 1/3 methods: Low confidence
'''
all_results = {}
for method in methods:
header, data = predict_bcell_epitopes_iedb(sequence, method)
df = pd.DataFrame(data, columns=header)
all_results[method] = df
# Combine scores
consensus = all_results[methods[0]][['Position', 'Residue']].copy()
for method in methods:
threshold = 0.5 if method == 'bepipred2' else 0 # Method-specific thresholds
all_results[method]['is_epitope'] = all_results[method]['Score'].astype(float) > threshold
consensus[method] = all_results[method]['is_epitope'].astype(int)
consensus['consensus_score'] = consensus[methods].sum(axis=1)
consensus['confidence'] = consensus['consensus_score'].map({
3: 'high', 2: 'moderate', 1: 'low', 0: 'none'
})
return consensus
Epitope Mapping from Experimental Data
Goal: Map epitope regions from overlapping peptide array binding data.
Approach: Process signal intensity values from overlapping peptide arrays and identify continuous high-signal regions as epitopes.
def map_epitopes_from_peptide_array(array_results, overlap=11):
'''Map epitopes from peptide array experiments
Peptide arrays test binding of overlapping peptides
covering the entire antigen sequence.
Args:
array_results: Dict mapping peptide -> signal intensity
overlap: Overlap between consecutive peptides
Returns:
Epitope map with per-residue scores
'''
# Implementation would process experimental binding data
pass
Related Skills
- immunoinformatics/mhc-binding-prediction - T-cell epitope prediction
- immunoinformatics/immunogenicity-scoring - Epitope ranking
- structural-biology/geometric-analysis - Structure-based epitopes
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