Python | Yassir Boulaamane

Building a 3D Pharmacophore Model from PDB Data: A Free Python Workflow

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