Chemoinformatics and Machine Learning for Drug Discovery
Description: This repository contains a set of tutorials that teach the basics of chemoinformatics and machine learning for drug discovery. The tutorials are designed for beginners, and they cover a variety of topics, including:
- Introduction to chemoinformatics and Rdkit
- Machine learning for drug discovery
- Data collection and preprocessing for chemoinformatics and machine learning
- Feature selection for chemoinformatics and machine learning
- Model building for chemoinformatics and machine learning
- Evaluation of chemoinformatics and machine learning models
The tutorials are accompanied by Jupyter notebooks that allow you to follow along and practice the concepts.
Audience: This repository is intended for beginners who are interested in learning about chemoinformatics and machine learning for drug discovery.
Prerequisites: No prior knowledge of chemoinformatics or machine learning is required. However, some familiarity with Python is helpful.
Installation: To install the tutorials, you will need to have Python 3 and Jupyter Notebook installed. You can install Python and Jupyter Notebook by following the instructions on the Python website: https://www.python.org/ and the Jupyter Notebook website: https://jupyter.org/. otherwise follow How to use it bellow.
Usage: To use the tutorials, simply clone the repository to your computer and open the Jupyter notebooks in a web browser. The notebooks are divided into sections, and each section contains a tutorial on a specific topic.
Contributing: If you would like to contribute to the repository, please feel free to open a pull request.
License: The repository is licensed under the MIT License.
Contact: If you have any questions or feedback, please feel free to contact me at [a.aouidate@uiz.ac.ma].
How to use :
Anaconda installation :
If you don't have anaconda installed on your machine, please refere to the anaconda website
Download the git repository
git clone https://github.com/Aouidate/Chemoinformatics-tutos.gitCreate an ADN Anaconda environment
conda env create -f ADN.ymlActivate the Anaconda ADN environment
conda activate ADNLunch the jupyter notebook
jupyter-notebook