PyRx is an award-winning Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets.

If that fails, you’ll need to install the following list of packages that PyRx depends on. Please note that installing PyRx from source is challenging and requires expert Python programming experience.

Jul 5, 2025 · PyRx is designed to dock small molecule libraries, and we welcome all users to push it to the limit of larger molecules. Amit Sharma from Washington University in St. Louis recently reported …

PyRx is open-source, user-friendly virtual screening software for computational drug discovery. PyRx is widely used by researchers, pharmaceutical scientists, and students for structure-based drug design, …

Oct 1, 2023 · PyRx has been actively used in many publications to find potential drug candidates after its first release back in 2010 and especially since the earlier days of the COVID-19 pandemic. There are …

Apr 9, 2010 · PyRx enables Cluster execution mode when, in addition to AutoDock binaries, you also have qsub (PBS or SGE) in your path. Please install PyRx on the head node and make sure that …

May 27, 2025 · PyRx is designed to dock small molecule libraries, and we welcome all users to push it to the limit of larger molecules. Amit Sharma from Washington University in St. Louis recently …

Jan 28, 2024 · We are pleased to announce the release of PyRx 1.1. The following are new features included in this release: Machine Learning Scoring Function: Integrate the powerful RF-Score V2 …

May 27, 2025 · This is a brief introduction to PyRx workspace. It shows where PyRx stores different files and how to create a new workspace.

May 24, 2010 · PyRx is open source software for Computer-Aided Drug Design distributed under Simplified BSD License. System Requirements for PyRx are similar to Second Life.