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Virtual Screening in Drug Discovery Research Project
Research mentor:
4.0
Screen a compound library against a real drug target. You prepare the receptor, dock and rank the library, and finish with a shortlist of candidate hits you have filtered and can justify.
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Project 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.