2 Day Hands-On Workshop – Computational Drug Repurposing & Target Discovery

In this 2-Day Hands-on Workshop, you won’t just watch demonstrations—you’ll actively practice each step of the computational drug discovery workflow. From retrieving proteins to running molecular dynamics, every session is designed to give you practical, research-ready skills.

• Learn how to retrieve and prepare protein structures from databases like PDB, UniProt, and PATRIC, ensuring they’re ready for computational analysis.

• Explore druggability analysis using DrugBank and ZINC to evaluate protein targets and identify potential drug-like molecules.

• Get step-by-step guidance in molecular docking with AutoDock Vina and Discovery Studio to predict protein–ligand interactions.

• Perform ADMET profiling using SwissADME to assess the safety, absorption, and effectiveness of candidate compounds.

• Run molecular dynamics simulations with GROMACS and learn to interpret results such as RMSD, RMSF, and FEL to understand stability.

• Apply your knowledge to real-world case studies, including testing FDA-approved drugs against NDV proteins and TB targets for drug repurposing.

• Receive complete resources including datasets, ready-to-use workflows, slides, and a certification of completion.