DeepMGO Application Web Tool

A web-based tool for predicting MGO affinity using deep learning.

Features

• Predict MGO affinity from SMILES strings
• Process multiple compounds simultaneously
• Interactive visualization of results
• Export results in CSV format
• Download prediction plots as SVG

Installation

1. Clone the repository:

git clone https://github.com/labnams/DeepMGO.git
cd DeepMGO

2. Install using pip:

pip install -r requirements.txt

Required Directory Structure

DeepMGO/
├── DeepMGO_shiny.py
├── data/
│   └── descriptors/
│       ├── padel_columns.csv
│       └── feature_indices.csv
│   └── preprocessing/
│       └── minmax_scaler.pkl
└── Model/
    ├── DeepMGO.json
    └── DeepMGO.h5 

Usage

Run the application:

python DeepMGO_shiny.py

The web interface will be available at http://localhost:8000 by default.

Input Format

• SMILES strings: One per line (comments after # are ignored)
• Concentrations: One per line (in µM)

Citation

If you use this tool in your research, please cite: [DeepMGO reference information]

License

MIT License Copyright (c) 2024 LabNams

Contact

If you have any questions, please contact below.

• Dr. Aron Park (parkar13@gmail.com)
• Prof. Seungyoon Nam (nams@gachon.ac.kr)

Dr. Aron Park (parkar13@gmail.com) Prof. Seungyoon Nam (seungyoon.nam@gmail.com)