Welcome to the PyRx Website
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PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results. While it is true that there is no magic button in the drug discovery process, PyRx includes docking wizard with an easy-to-use user interface which makes it a valuable tool for Computer-Aided Drug Design. PyRx also includes chemical spreadsheet-like functionality and powerful visualization engine that are essential for structure-based drug design. Please visit Videos page for getting started screencasts.

  • Free
  • 0.8 and earlier versions
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  • Academic
  • $159.99 $319.98
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Academic, nonprofits and small profit businesses making less than $40k/year can use coupon code ACADEMIC to get 50% off the latest version.

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PyRx is using large body of established open source software including:


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Publications Using PyRx PDF Print E-mail

The following are publications where PyRx has been mentioned. Please let us know if we miss any citation. Thank you all for using PyRx!


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