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This repository provides a step-by-step tutorial on how to perform molecular docking simulations for educational purposes. Molecular docking is a computational technique that predicts how small molecules (ligands) interact with a target protein (receptor) at the molecular level. It is widely used in drug discovery to identify potential lead compounds that can bind to a target protein and modulate its function.

The tutorial is designed for students of the lecture on Sequence analysis and structural bioinformatics of the Master in Computational Methods in Science at the University of Navarra. This is the first version, which will be updated.

This tutorial is expected to explain the basics of "how to perform molecular docking simulations for virtual screening" and how to use popular docking software packages such as SMINA, based on VINA. Some visualization functions may not be currently supported on Google Colab, but users can expect them to work well by installing all the necessary packages locally. Otherwise, visualizations are encouraged to be done in PyMol.

Apart from the required packages, the software DataWarrior for generating the chemical library will be required.