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REAL Space Search Tool

Thursday, 12 September 2019 10:36

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 11 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

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ChEMBL Plug-in for StarDrop

Wednesday, 19 June 2019 15:23

ChEMBL is probably the foremost manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs. This script enables you to search ChEMBL directly from StarDrop, returning the data pre-formatted and ready to use for tasks such as:

  • Identifying potential off-target activities for your compounds
  • Understanding SAR around your compounds or targets
  • Building QSAR models to make predictions for new compounds

The installer file and instructions for how to install and use the script are provided in the following pages...

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Enamine Plug-in for StarDrop

Friday, 31 August 2018 09:06

This script enables you to search the EnamineStore, a database of their commercially available compounds. This will return details about the availability of specific compounds and find those that are structurally similar to your most interesting hits and leads or contain relevant substructures.

The installer file and instructions for how to install and use the script are provided in the following pages...

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