Author: sargis
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Fix for AttributeError in PyRx: “vtkAssembly object has no attribute ‘tuber’”
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 a PyRx issue that involved docking ligands with more than 200 atoms. Omar Al-Attraqchi from CrescentSilico was able to fix this bug quickly,…
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Updated PyRx Website
We have updated the PyRx website. Thanks to Joomla to WordPress plugin. Please open a support ticket if you find any broken links or missing information.
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Publications Using PyRx
The following are publications where PyRx has been mentioned. PyRx is also cited in patent applications. Thank you all for using PyRx! Effect of drying conditions on the chemical compositions, molecular docking interactions and antioxidant activity of Hedychium spicatum Buch.-Ham. Rhizome essential oil Gangwar A, Tewari G, Pande C, Prakash O, Kanyal B, Tewari LM,…
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PyRx 1.1 Release Announcement
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 machine learning scoring function to accurately assess docked poses or imported ADME Radar Chart: Create customizable radar charts that depict ADME-related properties for OpenBabel molecules, offering a…
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PyRx Binary Distribution
PyRx is open source software for Computer-Aided Drug Design distributed under Simplified BSD License. System Requirements for PyRx are similar to Second Life. Windows Free 0.8 Choose Academic $994.58 $1,989.16 Choose Pro $1,989.16 Choose Troubleshooting – Installation Problems If you have previous version of PyRx installed and are having problems installing the new version, please…
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Dockamon – PyRx 1.0 Release Announcement
We are pleased to announce the release of Dockamon – PyRx 1.0. This is a work in collaboration with CrescentSilico. Dockamon – PyRx is a structure-based drug design software package containing two integrated software programs: Dockamon and PyRx. Dockamon is software for scoring ligand docked poses using machine learning scoring functions. PyRx is molecular docking…
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Introduction
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.…
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Consulting
We are happy to provide PyRx consulting services. We know PyRx better than anyone in the world and can help you customize PyRx for your project and workflows. You can schedule 30 minute meeting to describe your project or use the form below to get started. Please use Discussion forum to ask questions and participate…