Basics of Molecular Docking: Protein–Ligand Interactions and Drug Discovery Fundamentals

To introduce learners to the fundamental principles of molecular docking and protein–ligand interactions, providing a basic understanding of docking workflows, result interpretation, and applications in drug discovery, biotechnology, and structural bioinformatics.

• What is Molecular Docking?
• Role of Docking in Drug Discovery
• Proteins, Ligands, and Binding Sites
• Applications in Biomedical Research

• Basics of Molecular Structures
• How Ligands Bind to Target Proteins
• Binding Affinity and Docking Scores
• Importance of Molecular Interactions

• Preparing Protein and Ligand Structures
• Selecting a Binding Site
• Running a Docking Study: Basic Concept
• Interpreting Docking Results

• Docking in Virtual Screening
• Docking for Drug Target Research
• Limitations and Reliability of Docking Results
• Responsible Interpretation of Docking Studies

• AI and Molecular Docking
• Docking with Molecular Dynamics Basics
• Career Opportunities in Drug Discovery and Bioinformatics
• Mini Learning Activity / Concept-Based Practice

• Undergraduate and postgraduate students in Biotechnology, Biochemistry, Bioinformatics, Life Sciences, Pharmacy, Chemistry, and related disciplines.

• Research scholars and early-career researchers interested in drug discovery and computational biology.

• Beginners interested in molecular docking and structural bioinformatics.

• No prior experience in molecular docking or programming is required. Basic knowledge of biology is helpful but not mandatory.

By the end of this program, learners will be able to:

• Explain the basic principles and importance of molecular docking.

• Describe the roles of proteins, ligands, and binding sites in molecular interactions.

• Interpret basic docking scores and understand their limitations.

• Outline the major steps involved in a molecular docking workflow.

• Identify applications of molecular docking in virtual screening and drug discovery.

• Recognize the limitations of docking studies and the need for experimental validation.

• Discuss the potential role of AI in molecular docking and identify relevant future learning pathways.