PyRx – Python Prescription

Virtual Screening Tool

Author: sargis

  • PyRx Wins Awards from SourceForge

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    PyRx has been recognized with the following awards by SourceForge: Community Leader Community Choice Open Source Excellence SourceForge Favorite Community Choice SourceForge Favorite Community Leader Open Source Excellence These honors are awarded only to select projects that have reached significant milestones in terms of downloads and user engagement from the SourceForge community. This is a…

  • Looking for a Co-founder to Work On PyRx

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    We are looking for a co-founder to work on PyRx. Someone who knows Python and computational chemistry and can contribute to this project. If you are interested, please email your Resume to dallakyans@gmail.com. The screenshot below is from zoominfo. The numbers are not accurate, but nice to have.

  • PyRx 0.9.9 Release Announcement

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    We are pleased to announce the release of PyRx 0.9.9. This is the first release since COVID-19 pandemic. This pandemic showed how important open science is for fighting emerging diseases. Since the earlier days PyRx has been actively used to find treatment for COVID-19 and there has been numerous publications using PyRx to find potential…

  • Protein-ligand virtual docking using PyRx | Computational biology | Bioinformatics | Akash Mitra

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  • Older Publications Using PyRx

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    The following are older publications where PyRx has been mentioned. Please let us know if we miss any citation. Thank you all for using PyRx! Tetraclinis articulata (Vahl) Mast. essential oil as a promising source of bioactive compounds with antimicrobial, antioxidant, anti-inflammatory and dermatoprotective properties: In vitro and in silico evidence El Hachlafi N, Fikri-Benbrahim…

  • COVID Update II

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    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…

  • COVID-19/Coronavirus Update

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    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…

  • Loading Multiple DLG Files

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    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…

  • PyRx Screencast – What’s New in 0.9.8 Release

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  • PyRx 0.9.8 Release Announcement

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    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.…