Scientific Application – Discovery Studio

Table of Contents

Overview

Setting up Environment and Invoking from a Research Computing Server

Installing Locally on a Windows Machine

Links

Additional Help

Overview

Discovery Studio is a single unified, easy-to-use, graphical interface for powerful drug design and protein modeling research. Discovery Studio contains both established gold-standard applications (e.g., Catalyst, MODELER, CHARMm, etc.) with years of proven published results, as well as and cutting-edge science to address today’s drug discovery challenges. Discovery Studio is built on the Pipeline Pilot Enterprise Server™ operating platform, allowing seamless integration of protein modeling, pharmacophore analysis, and structure-based design, as well as third-party applications.

Discovery Studio also includes the Insight II package previously available as a stand-alone application on KillDevil.

Note: The Pipeline Pilot server for this package is pipelinepilot.its.unc.edu.

Research Computing Server(s): Kure, Killdevil
Default Version: 4.0 (Kure/Killdevil)
Installed Version(s): 3.1, 3.5, 4.0, 4.1

Note: You must be a “tcsh” or “csh” user to benefit from the full functionality of this package on a Research Computing server.

Setting up Environment and Invoking from a Research Computing Server

Discovery Studio can be accessed through the Research Computing servers. Choose one of the following methods for accessing Discovery Studio as according to the type of personal machine you are using:

Kure and Killdevil:

On Kure and Killdevil one uses the “module” command to prepare the session for using Discovery Studio. To add Discovery Studio for just the current session one would enter:

module add discoverystudio

To have Discovery Studio available with every Kure or Killdevil login (but not affect your current session):

module initadd discoverystudio

The command to run Discovery Studio on Kure is:

bsub -q int -Ip ds

The command to run Discovery Studio on KillDevil is:

bsub –q day -Ip ds

Important. To use Discovery Studio on the Kure and KillDevil servers you will need to forward X11 packets through your ssh connection to the server you are using. For Windows users this involves invoking X-Win32 on your personal machine prior to logging into the server; for users of UNIX and UNIX-like operating systems this involves using the “-X” option in your ssh command when connecting to the server.

Installing Locally on a Windows Machine

You can also install Discovery Studio locally in your Windows computer. Research Computing provides the installation binary:

  • The binary for Discovery Studio can be copied from KillDevil to your Windows machine from:
/nas02/apps/discoverystudio-3.5/dist/DS35Client.exe
or
/nas02/apps/discoverystudio-4.0/dist/DS40Client.exe
or
/nas02/apps/discoverystudio-4.1/dist/DS41Client.exe
  • Once the binary is downloaded, double-click the file to unpack the installation executable.
  • Run the Autorun program in the unpacked directory to start installation.
  • Once Discovery Studio is installed, make the license manager point to the following license server for campus users: license0.its.unc.edu, license1.its.unc.edu, license2.its.unc.edu; port number: 1715. “Select the Redundant Servers checkbox.”
  • More information regarding installation of Discovery Studio can be found in the README document in the unpacked installation directory.

To install the Pipeline Pilot Client:

  • Go to the Pipeline Pilot server web page http://pipelinepilot.its.unc.edu:9944
  • Click Install/Upgrade Client Software
  • Click the Client Installer link
  • Choose to run it
  • After installation you’ll be prompted for the Pipeline Pilot server, enter pipelinepilot.its.unc.edu

 

Links

  • Discovery Studio main information page and application areas from Accelrys.
  • Details of programs installed in Discovery Studio.
  • Case studies of applications of Discovery Studio applied to Life Science Research.

Additional Help

Research Computing home page