🧪 ChemScope

AI-Powered Molecular Analysis & Drug Discovery Platform

ChemScope is a modern web platform for molecular visualization, cheminformatics, and AI-assisted drug discovery. It enables researchers, students, and chemists to analyze molecules using molecular descriptors, drug-likeness filters, molecular fingerprints, dimensionality reduction, clustering, and interactive visualizations.

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🚀 Features

🔬 Molecular Analysis

• Search molecules by name or SMILES
• Automatic structure resolution using PubChem
• Molecular descriptor calculation
• Drug-likeness evaluation

Calculated Properties

• Molecular Weight
• LogP
• TPSA
• Hydrogen Bond Donors
• Hydrogen Bond Acceptors
• Rotatable Bonds
• Synthetic Accessibility
• QED Score
• PAINS Alerts

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💊 Drug Discovery Filters

ChemScope evaluates compounds using industry-standard filters.

✅ Lipinski Rule of Five

✅ Veber Rule

✅ Ghose Filter

✅ QED

✅ PAINS Screening

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🧬 Molecular Fingerprints

Supports:

• Morgan Fingerprints
• MACCS Keys
• Tanimoto Similarity

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📊 Data Visualization

Interactive charts built with Plotly.

Current visualizations include:

• Molecular Descriptor Charts
• Drug-likeness Summary
• Fingerprint Information

Upcoming:

• PCA
• UMAP
• t-SNE
• Radar Charts
• Similarity Networks

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🧪 Machine Learning (Upcoming)

• QSAR Models
• Toxicity Prediction
• Solubility Prediction
• Bioactivity Prediction
• Molecular Clustering
• Similarity Search
• AI Property Prediction

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🛠 Tech Stack

Frontend

• React
• Vite
• Bootstrap
• Axios
• Plotly.js
• 3Dmol.js

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Backend

• FastAPI
• RDKit
• Pandas
• NumPy
• Scikit-Learn
• Requests

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📂 Project Structure

ChemScope
│
├── frontend
│   ├── src
│   ├── public
│   └── package.json
│
├── backend
│   ├── main.py
│   ├── requirements.txt
│   └── verify_pca.py
│
└── README.md

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⚙ Installation

Clone Repository

git clone https://github.com/Bhvya11singh/ChemScope.git

cd ChemScope

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Backend Setup

Create a virtual environment

python -m venv venv

Activate it

Windows

venv\Scripts\activate

Linux / Mac

source venv/bin/activate

Install dependencies

pip install -r requirements.txt

Run backend

uvicorn main:app --reload

Backend runs at

http://127.0.0.1:8000

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Frontend Setup

cd frontend

Install packages

npm install

Run

npm run dev

Frontend runs at

http://localhost:5173

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API Endpoints

Health Check

GET /

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Analyze Molecule

GET /analyze/{compound}

Example

/analyze/Aspirin

or

/analyze/CCO

Returns

• Molecular descriptors
• Fingerprints
• Drug-likeness filters
• QED
• Synthetic accessibility
• PAINS alerts

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PCA

POST /pca

Input

CSV dataset

Output

• Principal Components
• Explained Variance

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Screenshots

Home Page

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Molecular Workspace

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Analysis Dashboard

Roadmap

✅ Completed

• Molecular Search
• Drug-Likeness Rules
• Descriptor Calculation
• Molecular Fingerprints
• FastAPI Backend
• Plotly Charts

🚧 In Progress

• Interactive 2D Molecule Viewer
• Interactive 3D Viewer
• PCA Visualization
• Clustering

🔜 Upcoming

• UMAP
• t-SNE
• QSAR Models
• Toxicity Prediction
• Solubility Prediction
• Similarity Search
• Molecular Docking Integration
• AI Chat Assistant

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Why ChemScope?

ChemScope combines modern web technologies with cheminformatics to create an intuitive molecular analysis platform suitable for:

• Students
• Researchers
• Pharmaceutical Scientists
• Computational Chemists
• Drug Discovery Teams

The goal is to make computational chemistry tools more accessible through an interactive web interface.

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Future Vision

ChemScope aims to evolve into a complete AI-powered drug discovery platform featuring:

• Protein visualization
• Molecular docking
• Virtual screening
• Deep Learning QSAR
• Explainable AI
• Multi-omics integration
• Cloud deployment

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Contributing

Contributions are welcome.

Fork the repository

Create a feature branch

git checkout -b feature-name

Commit changes

git commit -m "Added new feature"

Push

git push origin feature-name

Create a Pull Request.

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License

This project is licensed under the MIT License.

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Author

Bhavya Singh

B.Tech Mathematics & Computing

Interested in

• AI for Drug Discovery
• Machine Learning
• Computational Chemistry
• Mathematical Modeling
• Scientific Computing

GitHub:

https://github.com/Bhvya11singh

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