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Find Similar Compounds in PubChem, ChEMBL or the PDB

Wednesday, 07 September 2016 00:00

This script provides the ability to search PubChem, ChEMBL or the PDB for similar compounds.

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

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MMV Antimalarial Scoring Profile

Monday, 02 March 2020 13:48

This scoring profile was developed in collaboration with James Duffy of Medicines for Malaria Ventures (MMV) and represents their criteria for prioritisation of screening actives. It uses ten properties, including experimentally measured activities against the asexual blood stage, liver stage and sexual stages of the plasmodium parasite life cycle, selectivity over cytotoxicity in a mammalian cell line, alerts for undesirable substructures and various 'drug like' properties.

MMV Screening Actives Profile

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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 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

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