Virtual Screening in Drug Discovery

Course Objectives

• Computational Environment Setup

  Learn to install and configure WSL, Ubuntu, and essential tools required for virtual screening workflows.

• Ligand and Receptor Preparation

  Understand how to obtain, convert, and prepare molecular files (SDF, PDB, PDBQT) for docking studies.

• Virtual Screening Execution

  Perform molecular docking using AutoDock Vina and screen multiple compounds efficiently.

• Result Analysis and Visualization

  Analyze docking outputs and visualize protein–ligand interactions using PyMOL for interpretation.

Course Description