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REAL Space Search Tool

Nov 8, 2023

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 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 and uses their FTrees technology to quickly search the enormous REAL space. You can find more information on 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

This integration is available to use with the latest version of StarDrop (Windows and macOS). 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 us at support@optibrium.com and we will be happy to help install this script on your StarDrop client.

Installing the REAL Space Search tool for StarDrop

  • Exit StarDrop
  • Download StarDrop Script – REALSpace_py3Qt.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)
  • 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, download the FTrees application and obtain a license. Then download the REAL space file
  • Restart StarDrop
  • Exit StarDrop
  • Download StarDrop Script – REALSpace_Windows_py3Qt.zip
  • In your user area, navigate to the StarDrop Python folder in C:\Users\username\AppData\Roaming\StarDrop
  • Extract the contents of the zip file into this folder overwriting any existing files
  • You should now see the following folders in the StarDrop folder:
    py3\REALSpace
    widgetplugins
  • 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, download the FTrees application and obtain a license. Then download the REAL space file
  • Restart StarDrop
  • Exit StarDrop
  • Download StarDrop Script – REALSpace_MacOS_py3Qt.zip
  • Extract the contents of the zip file into this folder overwriting any existing files, you should now see the following folders in the StarDrop folder:
    py3\REALSpace
    widgetplugins
  • In your user area, navigate to the StarDrop folder: /Users/username/StarDrop
  • Move the unzipped folders, sub-folders, and files into the StarDrop folder, overwriting any existing files
  • 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, download the FTrees application and obtain a license. Then download the REAL space file
  • Restart StarDrop

Using the REAL Space Search tool for StarDrop

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

enamineREALSpace screenshot

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 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.