A step-by-step, fully open-source pipeline that turns raw Protein Data Bank structures into a ligand-based 3D pharmacophore — mining the PDB, aligning binding pockets, clustering ligands, fixing bond orders, and distilling a consensus feature map ready for virtual screening.
Jun 23, 2026
AI in drug discovery is moving past one-shot predictions toward autonomous agents that plan experiments, write their own analysis code, call docking and QM tools, and critique their results. Here's what the shift means, the design patterns behind it, and five open-source agents worth examining — with an honest look at the caveats.
Jun 23, 2026
Step-by-step guide to constructing an open-source drug discovery pipeline with AI and chemistry tools, from data to visualization.
Jul 1, 2025