| ---
|
| title: AEGIS Pharma PK/PD Simulation
|
| emoji: 💊
|
| colorFrom: purple
|
| colorTo: pink
|
| sdk: docker
|
| pinned: false
|
| ---
|
|
|
| # AEGIS Pharma PK/PD Simulation Engine
|
|
|
| Advanced Pharmacokinetic/Pharmacodynamic (PK/PD) simulation engine for Window 10 Visual Kinetic integration.
|
|
|
| ## Overview
|
|
|
| This Hugging Face Space provides a multi-compartment PBPK (Physiologically-Based Pharmacokinetic) engine that simulates vaccine distribution through specific organs with real-time kinetic modeling.
|
|
|
| ## Features
|
|
|
| - **Multi-Compartment PBPK Modeling**: Simulates drug distribution across tissue and blood compartments
|
| - **Organ-Specific Parameters**: Customizable tissue volume, blood flow rates, and partition coefficients
|
| - **Real-Time Kinetics**: 150-point time series for smooth 3D visualization
|
| - **Pharmacodynamic Effects**: Calculates localized cellular activation and systemic vitals
|
| - **REST API**: Simple JSON-based API for integration
|
|
|
| ## API Endpoint
|
|
|
| ### POST `/api/v1/simulate/pkpd`
|
|
|
| Runs a PK/PD simulation for a vaccine in a specific organ.
|
|
|
| #### Request Body
|
|
|
| ```json
|
| {
|
| "initial_dose": 100.0,
|
| "organ": {
|
| "name": "Heart",
|
| "volume": 0.3,
|
| "blood_flow": 5.0,
|
| "partition_coefficient": 1.2
|
| },
|
| "clearance_systemic": 0.2,
|
| "e_max": 100.0,
|
| "ec_50": 10.0,
|
| "simulation_hours": 72
|
| }
|
| ```
|
|
|
| #### Parameters
|
|
|
| - `initial_dose` (float): Administered vaccine amount in mg
|
| - `organ` (object): Target organ parameters
|
| - `name` (string): Organ name
|
| - `volume` (float): Tissue compartment volume in Liters
|
| - `blood_flow` (float): Blood flow rate to tissue in L/min
|
| - `partition_coefficient` (float): Tissue-to-plasma partition ratio (Kp)
|
| - `clearance_systemic` (float): Total metabolic clearance (Cl) in L/min
|
| - `e_max` (float): Maximum pharmacodynamic response
|
| - `ec_50` (float): Concentration causing 50% maximal effect
|
| - `simulation_hours` (int): Simulation duration (1-336 hours)
|
|
|
| #### Response
|
|
|
| ```json
|
| {
|
| "status": "success",
|
| "time_series_hours": [0, 0.48, 0.96, ...],
|
| "kinetics": {
|
| "organ_amount": [...],
|
| "organ_concentration": [...],
|
| "blood_amount": [...],
|
| "blood_concentration": [...]
|
| },
|
| "vitals_metrics": {
|
| "localized_cellular_activation_percent": [...],
|
| "simulated_core_body_temperature": [...]
|
| }
|
| }
|
| ```
|
|
|
| ## Mathematical Model
|
|
|
| The engine uses a two-compartment ODE system:
|
|
|
| ```
|
| dA_organ/dt = Q_organ * (C_central - C_organ/Kp)
|
| dA_central/dt = Q_organ * (C_organ/Kp - C_central) - Cl * C_central
|
| ```
|
|
|
| Where:
|
| - `A_organ`: Amount in target organ
|
| - `A_central`: Amount in central circulation
|
| - `Q_organ`: Blood flow to organ
|
| - `Kp`: Partition coefficient
|
| - `Cl`: Systemic clearance
|
|
|
| ## Integration with Window 10
|
|
|
| This space is designed to work seamlessly with the AEGIS Portal Window 10 Visual Kinetic system:
|
|
|
| 1. **Frontend**: Loads 3D organ models from `/modals` directory
|
| 2. **Backend**: Fetches vaccine data from `window8_manufacturing_protocols` table
|
| 3. **Pharma Space**: Performs PK/PD simulation with organ-specific parameters
|
| 4. **Visualization**: Results are mapped to 3D organ models using Babylon.js
|
|
|
| ## Deployment
|
|
|
| ### Prerequisites
|
|
|
| ```bash
|
| pip install huggingface_hub
|
| ```
|
|
|
| ### Deploy to Hugging Face
|
|
|
| ```bash
|
| # Windows
|
| deploy-pharma-space.bat
|
|
|
| # Linux/Mac
|
| chmod +x deploy-pharma-space.sh
|
| ./deploy-pharma-space.sh
|
| ```
|
|
|
| ## Local Development
|
|
|
| ```bash
|
| pip install -r requirements.txt
|
| uvicorn app:app --host 0.0.0.0 --port 7860 --reload
|
| ```
|
|
|
| ## Example Usage
|
|
|
| ```python
|
| import requests
|
|
|
| response = requests.post(
|
| "https://gsstec-pharma.hf.space/api/v1/simulate/pkpd",
|
| json={
|
| "initial_dose": 100.0,
|
| "organ": {
|
| "name": "Heart",
|
| "volume": 0.3,
|
| "blood_flow": 5.0,
|
| "partition_coefficient": 1.2
|
| },
|
| "simulation_hours": 72
|
| }
|
| )
|
|
|
| data = response.json()
|
| print(f"Peak concentration: {max(data['kinetics']['organ_concentration'])} mg/L")
|
| ```
|
|
|
| ## Technical Stack
|
|
|
| - **FastAPI**: High-performance web framework
|
| - **SciPy**: ODE solver (RK45 method)
|
| - **NumPy**: Numerical computations
|
| - **Uvicorn**: ASGI server
|
|
|
| ## License
|
|
|
| Gaston Software Solutions Tec, Uganda
|
| AEGIS Bio Digital Lab 10
|
|
|
| ## Support
|
|
|
| For issues or questions, contact the AEGIS development team. |
