PyRx is an open source virtual screening tool for computational drug discovery. See http://pyrx.sourceforge.net for download kits, videos and tutorials.

To understand what PyRx is, you first need to understand that AudoDock is: "AutoDock is an effective and popular suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure." (see http://autodock.scripps.edu/). PyRx makes it particulary easy to use AutoDock. For that convenience, you are giving up some fine control over the docking process, so for the long term, you may wish to learn to use AutoDock more directly, but PyRx is an excellent starting point for that process.

PyRx brings in its own copies of OpenBabel (http://openbabel.org/) and AutoDock Vina (http://vina.scripps.edu/), but not of AutoDock 4 (http://autodock.scripps.edu/). To download and install PyRx, see installing_pyrx.html.

To get started using PyRx, see http://nbcr.ucsd.edu/wiki/index.php/SI2010_Getting_Started_with_PyRx and the docking tutorial at https://pyrx-docking-tutorial.readthedocs.org/en/latest/_static/PyRx2010_rvsnALP_7122010.pdf

The following video is useful in working with PyRx: