Molecular Docking for Drug Discovery

Course objectives

• Docking Fundamentals

  Gain a foundational understanding of molecular docking principles and the structure-based drug discovery workflow. Learn to select and install essential software tools for in silico analysis.

• Ligand & Receptor Preparation

  Master the retrieval and refinement of protein and ligand structures for docking. Learn techniques for structural cleanup, hydrogen addition, and energy minimization.

• Docking Execution Skills

  Develop hands-on expertise in converting files, designing grid boxes, and configuring docking runs. Perform both focused and blind docking using AutoDock Vina.

• Result Interpretation & Reporting

  Visualize molecular interactions, evaluate docking scores, and extract key findings. Generate publication-quality images and compile structured research reports.

Course Description