AI/ML Tools for Drug Discovery Workshop

H3D Foundation & Ersilia Open Source Initiative

Welcome to the AI/ML Tools for Drug Discovery Workshop repository! This repository contains all the necessary apps for the 4-day workshop held in Ghana in September 2024. Read all the documentation around the course here

Content

• Day 1: Chemical space exploration
• Day 2: Building machine learning classifiers to predict bioactivity
• Day 3: Sampling the chemical space
• Day 4: Recap using the Ersilia Model Hub

Getting Started

To run the workshop apps, follow these steps:

1. Make sure you have the required dependencies installed. You can find the list of dependencies in the requirements.txt file. The requirements file is located in each subfolder (e.g. apps/day1/).

2. Run the following command to start the app for Day 1:

   streamlit run apps/day1/app.py
   

   Replace day1 with the corresponding day number to run the app for a different day of the workshop.

That's it! You should now be able to access and interact with the workshop apps.

License

This project is licensed under the GPLv3.

Contact

If you have any questions or need further assistance, please contact us at [email protected].