README.md

metadata

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

{
  "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

{
  "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

pip install huggingface_hub

Deploy to Hugging Face

# Windows
deploy-pharma-space.bat

# Linux/Mac
chmod +x deploy-pharma-space.sh
./deploy-pharma-space.sh

Local Development

pip install -r requirements.txt
uvicorn app:app --host 0.0.0.0 --port 7860 --reload

Example Usage

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.