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- Open Drug Discovery Toolkit. ODDT is a free and open source tool for both computer aided drug discovery (CADD) developers and researchers. It reimplements many state-of-the-art methods, such as machine learning scoring functions (RF-Score and NNScore) and wraps other external software to ease the process of developing CADD pipelines.
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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. |
- Academic
- $319.98
$639.96
- Enterprise
- $9,919
The free version is an old version with no bug fixes or support. The paid version is the latest supported version with many new features added including an option to run Inverse Virtual Screening. Compete list of new features and bug fixes is available in PyRx 0.9.x Release Announcements on our Blog. The license is perpetual and there are no subscription fees. Academic, nonprofits and small profit businesses making less than $40k/year can use coupon code ACADEMIC to get 50% off the latest version. Enterprise option is for universities or companies with more than 500 employees. This is for IT departments that plan to distribute PyRx to multiple labs and it includes PyRx for Windows, Linux and Mac OS X.
Purchase and product fulfillment are through FastSpring, our trusted reseller with industry-standard encryption to protect the confidentiality of your personal information. See Terms & Conditions for FastSpring's Privacy and Return Policy. All sales are final. Full refund if unable to install.
PyRx is using a large body of established open source software including:
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.
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Schrodinger Suites 2020-3 x64 | 5.89 GB | Language: English
Schrödinger, LLC. pleased to announce Schrödinger software release 2020-3. This quarterly release includes usability improvements and performance enhancements across all of our software.
Schrödinger Software provide accurate, reliable, and high performance computational technology to solve real-world problems in life science research. It can be used to build, edit, run and analyse molecules.
The Schrödinger-Suite of applications have a graphical user interface called Maestro. Using the Maestro you can prepare your structure for refinement.
The following products are available: CombiClide, ConfGen, Core Hopping, Desmond, Epik, Glide, Glide, Impact, Jaguar ( high-performance ab initio package), Liaison, LigPrep, MacroModel, MCPRO+, Phase, Prime, PrimeX, QikProp, QSite, Semi-Empirical, SiteMap, and Strike.
Jaguar: is an ab initio quantum chemistry software package developed by Schrodinger. It is rather fast, and has an extensive list of features. Some simple tasks (HF and DFT optimizations and closed-shell MP2 energies) can be performed in parallel. Jaguar can be used using a graphical user interface (see below) or by command line.
MacroModel: is a molecular modeling software package allows the user to construct and graphically manipulate both simple and complex chemical structures, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of molecules in vacuo or in solution, and to display and examine graphically the results of the modeling calculations.
Schrödinger Release – New Features 2020-3
Schrödinger, LLC provides scientific software solutions and services for life sciences and materials research, as well as academic, government, and non-profit institutions around the world. It offers small-molecule drug discovery, biologics, materials science, and discovery informatics solutions; and PyMOL, a 3D molecular visualization solution. The company was founded in 1990 and is based in Portland, Oregon with operations in the United States, Europe, Japan, and India.
Product: Schrödinger Suites
Version: 2020-3
Supported Architectures: x64
Website Home Page : http://www.schrodinger.com
Language: english
System Requirements: PC
Size: 5.89 Gb
Windows
Please note:
– Only 64-bit platforms are supported.
– Processes that require a GPU are only supported on Linux.
– Jaguar cannot be run in parallel under Windows.
Supported
– Windows 8.1 (requires contacting support for installation instructions)
– Windows 10, versions 1809, 1903, 1909, and 2004
We support English plus internationalized versions of the OS in Spanish, French, German, and Japanese.
3D Support
– Supported: Quad-buffered OpenGL hardware stereo via NVIDIA 3D Vision, Interlaced stereo via Zalman 3D Monitors
Graphics Cards to Run Maestro
– Graphics card must support OpenGL 2.1 or greater
– We strongly recommend running Maestro using a discrete graphics card for optimal performance, though some integrated graphics cards show acceptable performance
Our software has been tested most robustly against multiple generations of NVidia graphics cards
Please note: Most graphics issues encountered are addressed by updating the graphics card driver. Please follow your hardware maker or OS distribution instructions to update the graphics driver.
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