README.md

metadata

title: NovaWebApp
emoji: ⚡
colorFrom: pink
colorTo: blue
sdk: streamlit
pinned: false
python_version: 3.9

NovaWebApp

Welcome to the official repository of tools and web applications developed by the Novalix Computational Chemistry Team

Overview

As demand of DNA Encoded Libraries in drug discovery programs continues to grow, we developed in this study a tool to guide medicinal chemists.

Key Features

• NovaML:
  • Build yout own machine learning model with your data
  • Use your machine learning model to predict properties on your own data
• NovaDel Analyzer:
  • Use the TMAP algorithm to visualize your DEL in a chemical space
  • Use the Venn diagram algorithm to evaluate the structure novelty of your scaffolds
  • Evaluate the target adressability of your DEL with your own machine learning model

Getting Started

1. Clone the Repository: '''bash git clone https://github.com/novalixofficial/NovaWebApp.git '''
2. Install Dependencies: '''bash conda env create -f environment.yml '''
3. Run the NovaWeb App: '''bash ./run.sh

⚠️ When running NovaDEL Analyzer, be aware that if you want to predict the addressability you will need the model generated in NovaML or your own model

Licence

This project is licensed under the Apache License. See the LISENCE file for details.

Contact

For questions or suggestions, open an issue or contact us at pschambel@novalix.com.