Drug Design and Molecular Docking Techniques

The Training covers

⦁ Introduction to Drug Design
⦁ Principles of drug discovery: target identification, lead optimization.
⦁ Computational vs. experimental approaches.
⦁ Reading: Reviews on drug discovery pipelines.

⦁ Molecular modelling and Cheminformatics
⦁ Molecular representations: SMILES, InChI.
⦁ Tools: ChemDraw, RDKit, OpenBabel.
⦁ Practical: Generate a molecular model using ChemDraw.

⦁ Molecular Docking Fundamentals
⦁ Docking principles: ligand-receptor interactions, scoring functions.
⦁ Tools: AutoDock, Vina, PyRx.
⦁ Practical: Perform docking of a small molecule to a protein target.

⦁ Structure-Based and Ligand-Based Drug Design
⦁ SBDD: Using protein structures for drug design.
⦁ LBDD: QSAR, pharmacophore modeling.
⦁ Practical: Build a QSAR model for a drug dataset.

⦁ Applications and Case Studies
⦁ Case studies: Drug design for cancer, infectious diseases.
⦁ AI in drug design (e.g., generative models).
⦁ Assignment: Design a drug candidate for a specific target.