PyRx Software
About
The PyRx is a Virtual Screening package for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. This computational package 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. This package 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.
Feature
Some features of PyRx computational package include:
- 3D Viewer
- Computer-Aided Drug Design
- AutoDock Vina
- Virtual Screening
- AutoDock 4
Download
PyRx Software is released as a free/traditional software. The current version for Windows, Linux, and Mac operating systems can be downloaded form this link.
Citation
The preferred way to cite PyRx software is:
- Small-Molecule Library Screening by Docking with PyRx. Dallakyan S, Olson AJ. Methods Mol Biol. 2015;1263:243-50.