🧪 NeuraViva Docking Insight Agent

An AI-powered framework for automated molecular docking analysis, reporting, and blockchain-secured visualization.

ai-docking1.1.mp4

🌟 Overview

The Docking Insight Agent transforms raw molecular docking results into interactive reports, visualizations, and drug efficacy predictions. Designed for computational drug discovery, it integrates with Solana’s blockchain for secure, scalable, and tamper-proof data management.

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🔥 Key Features

Feature	Description
Automated Reporting	📄 Generate PDF reports with docking scores, binding efficiencies, and drug predictions.
3D Visualization	🎨 Interactive molecular binding site explorer with customizable hotspots.
Solana Blockchain	🔗 Decentralized data integrity via Solana’s agentic framework.

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🏗 Architecture

graph TD
  A[Raw Docking Data] --> B(Data Processing Module)
  B --> C[Report Generator]
  B --> D[Visualization Engine]
  C --> E[PDF Reports]
  D --> F[3D Interactive Viewer]
  E & F --> G[Solana Blockchain]

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🛠 Installation

📋 Prerequisites

Ensure you have the following installed:

Dependency	Version	Installation Guide
Python	3.8 or higher	Python Official
Node.js	16.x or later	Node.js Docs
Solana CLI	Latest stable	Solana CLI Guide

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🚀 Step-by-Step Setup

1. Clone the Repository

git clone https://github.com/piyushjha0409/DockAI
cd DockAI

2. Create and activate a virtual environment (Terminal 1)

cd backend
python -m venv .venv # OR python3 -m venv .venv
source .venv/bin/activate  # Linux/Mac
# For Windows: .venv\Scripts\activate

3. Install Python dependencies

pip install -r requirements.txt

4. Run the backend

uvicorn main:app --reload 

5. Run the frontend (Terminal 2)

cd frontend
npm install
npm run dev

6. Access the application

Open your web browser and navigate to http://localhost:3000 to access the frontend.

7. Upload your data

For sample data, you can use the provided sample_data folder and upload both the files to the application. The application will process the data and generate a report and visualization.