Structural Bioinformatics & Drug Discovery

This course provides aspects of structural bioinformatics and deals with computational applications in drug discovery; it starts with a review of protein modeling and then quickly moves into computational techniques with a special emphasis on the drug discovery context. Example topics include protein homology modeling, ligand-protein molecular docking, and other prediction methods. The course meetings embrace a blend of lectures and practical sessions. The coursework includes readings, assignments, and ends with a project presentation by students.

Topics to be covered:

• Introduction and Computational Aspects of Drug Discovery.
•  Modeling of Protein and Nucleic Acid Structures.
• Protein Structure Classification and Databases.
• Prediction of Protein Structure: Homology Modeling.
• Computational Modeling of Small Molecule Ligands in Drug Discovery.
•  Molecular Docking Simulation & Aspects in Ligand-Protein Interactions.
• Structure-Based Virtual Screening / Assigning Projects.
•  Practical Approaches in Structural Bioinformatics and Drug Discovery (Case Study 1).
•  Practical Approaches in Structural Bioinformatics and Drug Discovery (Case Study 2).
•  Project Presentations / Assessment.