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REAL Space Search Tool

Sep 12, 2019

REAL Space Search Tool

Sep 12, 2019

The REAL Space Search Tool is an add-on to StarDrop which searches the Enamine REAL space for compounds that are similar to a query structure of interest. The Enamine REAL space (https://enamine.net/library-synthesis/real-compounds) is a chemical space that currently contains over 13 billion virtual compounds. The chemical space is based on Enamine’s validated synthesis protocols and building blocks, so if you find compounds you like they can be quickly synthesised with a success rate of over 85%. Once you’ve identified compounds of interest, you can easily send the required information to Enamine to request a quote, directly from StarDrop. This tool is analogous to BioSolveIT’s REAL Space Navigator (www.biosolveit.de/REALSpaceNavigator/) and uses their FTrees technology to quickly search the enormous REAL space. You can find more information on FTrees at www.biosolveit.de/FTrees/.

This script provides an extension to StarDrop that enables you to search the REAL space directly from StarDrop, returning the data pre-formatted and ready to analyse within StarDrop. For example, you can use this to

  • Investigate the chemical space local to your compound
  • Find structurally novel leads with improved properties or avoid patent-protected space

Version

Please note: These scripts are compatible with StarDrop 6.6, or more recent versions, for either Windows® or Mac®. To find out which version you have installed, start StarDrop and select the Help->About menu. If you are using an older version of StarDrop please contact stardrop-support@optibrium.com and we will be happy to provide download details.

Windows

To install this script on Windows:

  • Ensure that you have saved your work and close StarDrop
  • For 64-bit Windows, download the file StarDrop Script. – REAL Space Search Tool (64-bit).exe
  • When the download is complete, double-click the file to run it and follow the instructions (we recommend that you accept the default options provided)

macOS

To install this script on macOS:

  • Ensure that you have saved you work and close StarDrop
  • Download the file StarDrop Script. – REAL Space Search Tool (OSX).zip
  • In your user area, navigate to the StarDrop folder (~/StarDrop/)
  • Extract the contents of the zip file into this folder overwriting any existing files

For Windows and macOS

  • You will need to download BioSolveIT’s FTrees application and the latest definition of the REAL space. You will also require a license for FTrees, but you can easily generate a free evaluation license and contact BioSolveIT to purchase a long-term license.Go to this BioSolveIT webpage www.biosolveit.de/download/?product=ftrees , download the FTrees application and obtain a license. Then download the REAL space file from this webpage www.biosolveit.de/infiniSee/#realspace.
  • Restart StarDrop

Using the REAL Space Search Tool

After following the installation instructions and restarting StarDrop, you will find a menu item Enamine REAL Space under the Custom Scripts menu in StarDrop. Select a compound in StarDrop which you would like to use as your query molecule, then select Search using selected compound…

The first time you use the tool, you may be asked to browse to the REAL space file and/or the FTrees application if the program can’t find these. If you are having difficulty locating these after set up, please contact stardrop-support@optibrium.com.

After running a search, you can instantly create an email requesting a quote for selected compounds using the Request quote for selected compounds option.