AutoDock Vina
The classic fast engine for small-molecule docking
AutoDock Vina docks small molecules into target structures using an empirical scoring function with iterative local search, replacing the genetic algorithm of classic AutoDock. It balances speed and accuracy across diverse targets and remains a screening baseline. Supports flexible sidechains and multiple CPU cores out of the box.
AutoDock Vina is being onboarded — request access and be first in line.
At a glance
- Input
- Receptor and ligand (PDB, PDBQT)
- Output
- Docked poses (PDBQT)
- Developed by
- Scripps Research
- Published
- Eberhardt et al., 2021 · 2010
#docking#small-molecules#virtual-screening
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