Introduction To Computational Drug Repurposing & Target Discovery – Free Webinar

This webinar takes you beyond the buzzwords and into the actual workflow researchers use to uncover novel therapeutic targets and repurpose existing drugs. You’ll walk through each step of the computational pipeline, from retrieving proteins to identifying viable lead compounds—using reliable, industry-standard tools applied in real research settings.

• Learn how to accurately retrieve protein structures and sequences from trusted databases like PDB, UniProt, and PATRIC, ensuring you’re working with the right target from the very beginning.

• Explore the fundamentals of druggability analysis using DrugBank and ZINC, evaluating protein binding sites and filtering compounds for realistic, drug-like potential.

• Gain a practical introduction to protein–ligand docking with AutoDock Vina and Discovery Studio, simulating how molecules fit into protein targets to assess binding strength and orientation.

• Take a quick but insightful look at ADMET profiling via SwissADME, screening for absorption, distribution, metabolism, excretion, and toxicity to eliminate unsuitable compounds early.

• Understand the importance of molecular dynamics through GROMACS, simulating protein–drug interactions in realistic biological conditions to validate docking predictions.

• See how researchers integrate docking, ADMET, and molecular dynamics to prioritize and refine candidates, narrowing thousands of possibilities into a focused list of promising drug leads.