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AutoDock Vina: Docking and virtual screening program

License PyPI version fury.io Documentation Status Downloads

AutoDock Vina is one of the fastest and most widely used open-source docking engines. It is a turnkey computational docking program that is based on a simple scoring function and rapid gradient-optimization conformational search. It was originally designed and implemented by Dr. Oleg Trott in the Molecular Graphics Lab, and it is now being maintained and develop by the Forli Lab at The Scripps Research Institute.

  • AutoDock4.2 and Vina scoring functions
  • Support of simultaneous docking of multiple ligands and batch mode for virtual screening
  • Support of macrocycle molecules
  • Hydrated docking protocol
  • Can write and load external AutoDock maps
  • Python bindings for Python 3 (Linux and Mac)

AutoDock Vina is distributed under the Apache License, Version 2.0.

Documentation

The installation instructions, documentation and tutorials can be found on readthedocs.org.

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  • C++ 64.8%
  • Python 31.9%
  • C 1.9%
  • SWIG 0.6%
  • Shell 0.5%
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