T018: Automated pipeline for lead optimization. All previous talktorials are composed of stand-alone tasks that can be completed independently. Proposing ligand modifications that will improve interaction patterns with target proteins in a complete end-to-end process, however, necessitates orchestration of code and concepts implemented in the previously discussed talktorials T014-T017. A docking pipeline is constructed in T018 that is comprised of both a step-by-step demonstration and a fully automated procedure. Given a query protein and a hit or lead compound, similar ligands fetched from PubChem are suggested based on generated docking poses, which show optimized affinity estimates and interaction profiles.