A straightforward App that combines experimental activity data, molecular descriptors and machine learning for classifying potential drug candidates against the SARS-CoV-2 Main Protease (MPro).
Feel free to run the online app in the Streamlit servers by clicking the link on the repo description.
Firstly, please make sure you have Miniconda installed. Then, you can follow the steps bellow:
conda create -n drughunter python=3.7.9
conda activate drughunter
pip install -r requirements.txt
conda install -c rdkit rdkit
streamlit run streamlit_covid_view.py