One-Week Workshop on Computer-Aided Drug Design, Molecular Docking & MD Simulation

About the Workshop

This one-week intensive workshop takes participants through the complete Computer-Aided Drug Design (CADD) pipeline using industry-standard tools. Starting from drug discovery fundamentals and database navigation, the program progresses through virtual screening, protein and ligand preparation, molecular docking, results analysis, and finally molecular dynamics simulation and trajectory analysis.

Topics Covered:

• Drug discovery pipeline
• Target identification vs target validation
• UniProt – Protein sequence retrieval
• PDB – Structure retrieval
• PubChem – Ligand retrieval
• DrugBank – Drug information
• Virtual screening workflow
• Ligand-based vs structure-based screening