This course provides a practical introduction to molecular docking using PyRx, a widely used software in drug discovery. Students will learn the fundamental principles of molecular docking, which is essential for understanding how drugs interact with target biomolecules at the molecular level. The course begins with an overview of molecular docking concepts, followed by a detailed discussion on the principles underlying this powerful computational method. Participants will then be introduced to PyRx software, including its features, interface, and functionality. Through hands-on exercises, students will gain practical experience in setting up, running, and interpreting molecular docking simulations. By the end of the course, participants will be able to apply PyRx to predict binding affinities and identify potential drug candidates, providing a strong foundation for further studies or careers in computational drug discovery. This course is suitable for beginners and those with a background in biology, chemistry, or related fields.

1. Introduction to Molecular Docking
2. The principal of molecular docking
3. Introduction to PyRx Software
4. Hands-On Molecular Docking with PyRx