Basics of Computational Drug Design and Molecular Docking is a comprehensive introductory course designed to provide learners with a strong foundation in modern in silico drug discovery approaches. As drug development increasingly relies on computational tools to reduce time, cost, and experimental failure, this course equips learners with the conceptual understanding needed to navigate structure-based drug design workflows with confidence.
The course begins by introducing the fundamental principles of molecular recognition, protein structure, and ligand chemistry, establishing the biological and chemical basis of drug–target interactions. Learners are guided through essential computational techniques such as virtual screening and molecular docking, with emphasis on understanding docking algorithms, scoring functions, and result interpretation rather than software-specific complexity. The course then advances into molecular dynamics simulations, where learners explore protein and ligand flexibility, system stability, and time-dependent behavior of biomolecular complexes.
Further modules focus on binding free energy calculations and ADMET prediction, helping learners understand how computational methods assess binding strength, drug-likeness, pharmacokinetics, and toxicity risks. Real-world case studies in infectious diseases and cancer drug discovery illustrate how these tools are applied in practical research and pharmaceutical pipelines. Throughout the course, emphasis is placed on integrating multiple computational techniques to support rational decision-making in drug discovery.
This course is designed for beginners and early-career learners from life sciences, biotechnology, pharmacy, chemistry, and related fields. By the end of the course, learners will have a clear, structured understanding of how computational drug design supports experimental research and contributes to the development of safer, more effective therapeutic candidates.
