AutoDock & AutoDock Vina

Open-source molecular docking suite predicting small-molecule ligand binding poses and affinities inside protein binding pockets.

Specifications & Metrics

type: Structure-Based Molecular Docking
language: C++ / Python
license: GNU GPL (AutoDock 4) and Apache License 2.0 (AutoDock Vina)
developer: Arthur J. Olson lab (AutoDock) and Oleg Trott (AutoDock Vina) at Scripps Research

Developed in Arthur J. Olson's laboratory at Scripps Research, AutoDock 4 combines precalculated grid affinity maps (AutoGrid) with a Lamarckian genetic algorithm to search flexible ligand conformations inside a receptor pocket.
AutoDock Vina, created by Oleg Trott and Arthur Olson under the Apache license, replaced grid electrostatics with an empirical scoring function and multithreaded local gradient optimization, achieving substantial speedups and improved pose accuracy.
AutoDock contributed to the structure-based discovery of the first FDA-approved HIV-1 integrase inhibitor (raltegravir) and powers distributed virtual screening campaigns such as FightAIDS@Home and OpenPandemics.