Drug Discovery in Code · Ep 7: Protein Structures & Docking (smina + EGFR)

Go 3-D: download the real EGFR structure and dock a drug into its binding pocket with open-source smina. This is a hands-on series that shows you HOW to do computational drug discovery in Python — every result is real, generated by runnable code you can clone and run. In this episode: • Fetch a real protein structure (PDB 1M17) • Prepare receptor & ligand (Open Babel) • Dock with smina and read the affinity • Validate the pose against the crystal structure 💻 Code & runnable notebooks: https://github.com/peterlyeung/drug-discovery-in-code 🎬 Full series playlist: https://www.youtube.com/playlist?list=PLZgfNuGT2FVs 🔗 Connect with me on LinkedIn: https://www.linkedin.com/in/peterlyeung Tools used (all free & open-source): RDKit · ChEMBL · scikit-learn · smina · Open Babel. Running target: EGFR — but the pipeline is general. ⚠️ Educational content only — not medical advice. #DrugDiscovery #Cheminformatics #RDKit #Python #MachineLearning #AIinDrugDiscovery #ComputationalChemistry #DataScience #Bioinformatics #LifeSciences