AutoDock Vina Molecular Docking
Overview
AutoDock Vina is one of the fastest and most widely used open-source molecular docking engines for predicting protein–ligand binding modes and affinities. This skill covers the full Python-based pipeline: receptor preparation from PDB, ligand preparation from SMILES/SDF via Meeko and RDKit, search box definition, docking execution, pose analysis, and batch virtual screening for hit identification.
When to Use
- Predicting binding poses of smal
[Description truncada. Veja o README completo no GitHub.]