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
QSARBoost
A flexible Python framework for building, validating, and applying gradient boosting-based QSAR models, with built-in support for molecular fingerprints, hyperparameter optimization, and model interpretation.
Aug 9, 2025
VinaScreen
An automated Python script for structure-based virtual screening with AutoDock Vina, handling batch ligand preparation, parallel docking, and result parsing for large compound libraries.
Nov 7, 2024
Learn Python
Easily learn Python in 10 minutes!
Oct 24, 2023