Autodock Tools ●

For ligands with many rotatable bonds (>10), ADT provides AutoTors ( Ligand → Torsion Tree → Set AutoTors ), which intelligently selects the root to minimize torsion leaf nodes, improving docking efficiency.

Here are the three pillars of ADT:

ADT supports batch processing through its Run → Batch Docking utility. Users can prepare a directory of ligands (as PDBQT), define a receptor and grid, and launch sequential or parallel docking jobs. However, for large libraries (>1000 ligands), command-line Vina with Python wrapper scripts is recommended over the ADT GUI. autodock tools

ADT’s interface consists of: