PyRx 0.9.2 – Virtual Screening software for Computer-Aided Drug Design

PyRx 0.9.2

:: DESCRIPTION

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 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.

::DEVELOPER

Molecular Graphics Laboratory , The Scripps Research Institute

:: SCREENSHOTS

:: REQUIREMENTS

  • Windows / MacOsX /  Linux

:: DOWNLOAD

PyRx

:: MORE INFORMATION

Citation

L.K. Wolf,
New software and Websites for the Chemical Enterprise,
Chemical & Engineering News 87, 31 (2009)

ArgusLab 4.0.1 – Molecular Modeling, Graphics & Drug Design Program

ArgusLab 4.0.1

:: DESCRIPTION

ArgusLab is a molecular modeling, graphics, and drug design program.The ArgusDock docking engine, implemented in ArgusLab4.0, approximates an exhaustive search method, with similarities to DOCK and Glide. Flexible ligand docking is possible with ArgusLab, where the ligand is described as a torsion tree and grids are constructed that overlay the binding site. Ligand’s root node (group of bonded atoms that do not have rotatable bonds) is placed on a search point in the binding site and a set of diverse and energetically favorable rotations is created. For each rotation, torsions in breadth-first order are constructed and those poses that survive the torsion search are scored. The N-lowest energy poses are retained and the final set of poses undergoes coarse minimization, re-clustering and ranking.

::DEVELOPER

Mark A. ThompsonPlanaria Software LLC, Seattle, WA

:: SCREENSHOTS

:: REQUIREMENTS

  • Windows

:: DOWNLOAD

ArgusLab

:: MORE INFORMATION

Citation

Thompson, M. A. (2004).
Molecular docking using ArgusLab, an efficient shape-based search algorithm and the AScore scoring function.
ACS meeting, Philadelphia, 172, CINF 42, PA.

Zodiac 0.6.5 – Molecular Modelling suite for Drug Design

Zodiac 0.6.5

:: DESCRIPTION

Zodiac is a Molecular Modelling suite for drug design. Its features include support for haptic devices and nintendo wiimote fully undoable command list, MMFF94 implementation, POVRAY output.

::DEVELOPER

Nicola Zonta

:: SCREENSHOTS

:: REQUIREMENTS

  • Windows / MacOsX /  Linux
  • OpenGL

:: DOWNLOAD

Zodiac

:: MORE INFORMATION

N/A