PyRx – Python Prescription

Virtual Screening Tool

PyRx 0.9.8 Release Announcement

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by

sargis
in

We are pleased to announce the release of PyRx 0.9.8. Major changes in this release include:

  • Added Show Interactions tool in Analyze Results tab for AutoDock and Vina Wizard. Click on the pink icon (highlighted in yellow in the image below) to select receptor and ligand atoms that are in close contacts to each other. It also shows hydogen bonds as green lines if there are any hydrogen bonding interactions.

    • 098_show_interactions.png

  • Added a new tool in the toolbar for selecting residues inside a sphere. By default, it will place the center of the sphere at a center of the current selection, or if nothing is selected, it will place the center at the center of the first molecule in the 3D scene.

    098_sphereselect.png

    The center and radius of the sphere can be changed by clicking on a sphere and zooming or panning. To enter numerical values for center and radius use Navigator > TVTK, expand the tree and double-click on SphereRepresentation.

    098_tvtk_sphere.png

  • You can now run Vina jobs on Amazon Web Services and pay as you go for the resources used.

    098_hpc.png

    Read HPC and AWS article to learn how to use this.