It has been more than 5 months since the last update. Remdesivir first identified in Coronavirus Drug Discovery Competition as a potential COVID-2019 treatment is now authorized for emergency use by FDA. This is the fastest drug I’ve seen to go from ideation to clinical use. Although, given the price and scarcity, I hope, steroids can…

I’m glad to report that PyRx has been used to win Coronavirus Drug Discovery Competition. Congratulations and HUGE THANK YOU to Matt O’Connor who used deep learning techniques for molecule generation and PyRx to evaluate binding affinities (https://github.com/mattroconnor/deep_learning_coronavirus_cure). He identified Remdesivir as a potential COVID-2019 treatment, which Sage Health will be donating to the Wuhan…

As you may know, you can use Vina Wizard > Analyze Results page to load multiple Vina outputs (*_out.pdbqt). For AutoDock, if you have already gone through the wizard, produced dlg (docking log) files and want to load them again, you can go through the wizard again to load them. PyRx won’t run AutoDock and will…

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.…

There has been recent changes in Vina web services that makes it impossible to run Vina in Remote (Opal Web Services) mode. I’ve uploaded new updates to fix this.  Please use PyRx > Help > Check for Updates… menu to apply this update if you are using Linux or PyRx 0.9.7 or higher on Windows.…

We are pleased to announce the release of PyRx 0.9.7. We have upgraded Python interpreter on Windows to 64 bit version that allows users to work with larger molecules. Other major changes in this release include: For Inverse Virtual Screening with Vina, we now have preferences page where users can specify maximum number of Macromolecules…