PRECISION
ONCOLOGY
Targeted molecular therapy driven by advanced biomechanical analysis. 150 TP53 mutations analyzed via IBM Quantum hardware with ML-powered druggability scoring.
The Druggability Engine
A six-stage computational pipeline integrating quantum computing, machine learning, and molecular dynamics for precision oncology.
ESMFold2 Structure Prediction
High-confidence protein structure modeling with mean pLDDT 87.55 across 150 mutations.
IBM Quantum Conformational Sampling
Real quantum hardware execution on ibm_fez — 37.3 minutes for full conformational landscape mapping.
ML Pathogenicity Prediction
Logistic Regression ensemble achieving AUROC 0.711 on classical features alone.
Quantum-ML Hybrid Scoring
T_primary therapeutic score = 0.65S + 0.15A + 0.20F combining structural, affinity, and functional metrics.
Drug Hypothesis Generation
Automated matching to clinical trials — Y220C → Rezatapopt (PYNNACLE Phase II: 33% ORR).
RNA-Risk Detection
S-F discordance flagging identifies splice-disrupting mutations requiring RT-PCR validation.
Search TP53 Mutations
Query 150 clinically-validated TP53 mutations with quantum-AI druggability scoring and automated drug hypothesis generation.
Clinical Intelligence
Comprehensive analytics across 150 TP53 mutations — from quantum conformational sampling to therapeutic prioritization.
TOP 10 DRUGGABLE MUTATIONS
ML MODEL COMPARISON
Note: Classical features outperform quantum features for pathogenicity prediction, suggesting quantum data captures orthogonal conformational information better suited for therapeutic scoring.
QUANTUM ENERGY LANDSCAPE
T-SCORE DISTRIBUTION
From Quantum to Clinic
A complete computational pipeline integrating quantum hardware, machine learning, and molecular dynamics for therapeutic discovery.
Structure Prediction
ESMFold2 generates high-confidence 3D structures for all 150 TP53 mutations. Mean pLDDT of 87.55 ensures reliable binding site identification.
Molecular Docking
AutoDock Vina performs rigid docking against the p53 DNA-binding domain. Binding affinities range from -6.36 to -8.80 kcal/mol.
Quantum Sampling
IBM Quantum hardware (ibm_fez) executes QUBO-based conformational sampling. 500 shots per mutation capture energy landscapes.
Feature Engineering
Classical and quantum features merged: affinity, RMSD, pLDDT, COSMIC counts, QUBO energy, fidelity, and conformational diversity.
ML Prediction
Logistic Regression achieves AUROC 0.711 on classical features. Quantum features show orthogonal information content.
Therapeutic Scoring
T_primary = 0.65S + 0.15A + 0.20F combines structural, affinity, and functional scores. Y220C ranks #1 with 0.7024.
Y220C: T_primary = 0.7024
The top-ranked druggable mutation with a validated clinical candidate: Rezatapopt (PC14586) — PYNNACLE Phase II showing 33% overall response rate and 43% response in ovarian cancer.