Course Overview
Computational approaches have transformed modern drug discovery by enabling researchers to predict, design, and optimize therapeutic compounds efficiently. This hands-on course provides participants with practical skills in computational drug discovery, molecular docking, protein structure prediction, ADMET analysis, and drug repurposing. No prior experience in bioinformatics or Immunoinformatics is required, making it ideal for beginners and researchers seeking to enhance their computational drug design capabilities.
Course Overview
Participants will gain a strong foundation in the principles of computational drug discovery and learn to apply industry-standard tools and pipelines. The course covers the full workflow from target validation and lead identification to protein 3D structure modeling, molecular docking, and downstream analyses such as ADMET predictions and reverse vaccinology. By the end of the program, learners will be able to independently perform in silico drug discovery workflows and interpret biologically meaningful results.
Learning Outcomes
• Understand the role of bioinformatics in modern drug discovery
• Validate drug targets and identify potential lead compounds
• Predict and analyze ADMET properties of drug candidates
• Build and evaluate 3D protein structures using MODELLER, Swiss-Model, and validation tools
• Perform molecular docking using PyRx, AutoDock Vina, and Discovery Studio
• Explore reverse vaccinology and immunoinformatics approaches
• Apply strategies for drug repurposing and identify new therapeutic opportunities
What You'll Learn
- • Role of Bioinformatics in Drug Design – Overview of computational methods in drug discovery
- • Lead Identification – Target validation and identification of lead compounds
- • ADMET Properties – Absorption, distribution, metabolism, excretion, and toxicity analysis
- • Protein 3D Structure Prediction – Prediction, evaluation, and visualization of protein models
- • Molecular Docking – Docking theory and hands-on simulations
- • Reverse Vaccinology & Immunoinformatics – Principles and computational workflows
- • Drug Repurposing – Concepts, methods, and practical applications
Who Should Enroll
This course is designed for researchers, scientists, and students interested in computational drug design, molecular docking, and bioinformatics. No prior experience in bioinformatics or immunoinformatics is required, though a basic understanding of molecular biology is recommended.
