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 form 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 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 Rational Drug Design.Visit Videos page for Getting Started Screencasts. See also Starting Virtual Screening and Getting Started with PyRx tutorials. PyRx is using large body of established open source software such as: *AutoDock 4 and AutoDock Vina are used as a docking software. *AutoDockTools, used to generate input files. *Python as a programming/scripting language. *wxPython for cross-platform GUI. *The Visualization ToolKit (VTK) by Kitware, Inc. *Enthought Tool Suite, including Traits, for application building blocks. *Opal Toolkit for running AutoDock remotely using web services. *Open Babel for importing SDF files, removing salts and energy minimization. *matplotlib for 2D plotting. Reproducible: Always
After two years, let's try again :)
maybe I will have some time the next weeks.
Maybe this is the year! :D Happy New Year to everyone :)
(In reply to urcindalo from comment #3) > Maybe this is the year! :D > > Happy New Year to everyone :) You could fork the science overlay and contribute the ebuild. In case you need assistance feel free to join #gentoo-science on freenode.
