Next-Gen Drug Discovery Using AI, Molecular Docking and Virtual Screening

The aim of this workshop is to train participants in the practical use of AI-assisted and computational tools for protein structure prediction, molecular docking, and virtual screening in early-stage drug discovery research.

• To introduce participants to the fundamentals of computational drug discovery and molecular docking.
• To help participants understand target protein selection and disease relevance.
• To train participants in retrieving protein sequences from UniProt and 3D structures from RCSB PDB or AlphaFold.
• To demonstrate ligand selection and compound retrieval from PubChem.
• To explain protein preparation, ligand preparation, docking grid, and binding pocket concepts.
• To guide participants in performing molecular docking using beginner-friendly docking platforms.
• To help participants interpret docking scores, binding energy, and protein-ligand interactions.
• To train participants in visualizing docking poses using PyMOL or Discovery Studio Visualizer.
• To enable participants to compare multiple ligands for virtual screening and lead-like compound selection.
• To support participants in preparing a short docking result interpretation using AI tools.

• Undergraduate and postgraduate students in Biotechnology, Bioinformatics, Life Sciences, Pharmacy, Biochemistry, Microbiology, Molecular Biology, and related fields.
• PhD scholars, researchers, and academicians working in drug discovery, computational biology, structural biology, or pharmaceutical research.
• Biotechnology and pharmaceutical professionals interested in molecular docking and virtual screening.
• Bioinformatics learners and computational biology enthusiasts who want hands-on exposure to protein-ligand docking workflows.
• Students and professionals interested in AI-assisted drug discovery, molecular modelling, and early-stage compound screening.

• Understand the role of protein structure prediction and molecular docking in drug discovery.
• Select a disease-related target protein for computational analysis.
• Retrieve protein sequences from UniProt and 3D structures from RCSB PDB or AlphaFold.
• Identify and retrieve ligand molecules from PubChem.
• Understand basic protein and ligand preparation steps for docking.
• Perform molecular docking using beginner-friendly docking tools.
• Interpret docking scores, binding energy, and binding pocket interactions.
• Visualize protein-ligand interactions using PyMOL or Discovery Studio Visualizer.
• Compare multiple ligands for virtual screening and identify promising lead-like compounds.
• Prepare a mini docking analysis report with AI-assisted interpretation support.