Pharmacophore Modeling and Molecular Docking: Bridging the Gap Between Structure and Function

This workshop aims to teach participants the principles and applications of pharmacophore modeling and molecular docking for drug discovery. It covers how pharmacophore-based approaches can identify key functional groups and how docking techniques predict interactions between small molecules and macromolecular targets. The program emphasizes integrating structure-based approaches into drug design workflows, supporting researchers and professionals in drug discovery, computational chemistry, and molecular modeling.

• Understand pharmacophore modeling concepts and its role in drug design.
• Learn molecular docking principles for ligand-target interaction predictions.
• Analyze and interpret docking results for binding affinity and molecular interactions.
• Use computational tools for virtual screening and hit identification.
• Apply pharmacophore modeling and docking simulations to design drug-like compounds.

• Doctoral Scholars & Researchers: PhD candidates seeking to integrate computational workflows into their molecular research.
• Postdoctoral Fellows: Early-career scientists aiming to enhance their data-driven publication profile.
• University Faculty: Professors and HODs interested in modern bioinformatics pedagogy and tool mastery.
• Industry Scientists: R&D professionals from the Biotechnology and Pharmaceutical sectors transitioning to genomic-driven discovery.
• Postgraduate Students: Final-year PG students looking for specialized research-grade exposure beyond standard curricula.

Participants will be able to:

• Create and apply pharmacophore models to identify key binding features in drug design.
• Perform molecular docking studies to predict protein-ligand interactions.
• Interpret docking results and evaluate binding affinity for drug candidates.
• Conduct virtual screening using docking simulations for lead discovery.
• Understand the practical use of computational chemistry tools like AutoDock and MOE.