Discover new molecules

For pharmaceutical and agrochemical researchers, CSD-Discovery provides in one place all the tools you need for discovering new molecules.

If you would like to become a user of CSD-Enterprise, simply follow this link.

CSD-Discovery Applications

  • Docking
    • Perform protein-ligand docking experiments and virtual screening using GOLD
  • Geometric validation
    • Validate your receptor-bound ligand geometry using the same CSD routines in place at the Protein Data Bank
    • Drive the design of your ligands by knowledge driven prediction of their geometry
    • Generate conformers derived directly from all the latest validated experimental data from the CSD
  • Interactions
  • Virtual Screening
    • Utilise our knowledge based virtual screening workflow to find new hits using protein-ligand docking or ligand-based approaches 
  • Access
  • Data mining
    • Interrogate the CSD and the PDB for common interaction patterns using CSD-CrossMiner

What's New for CSD-Discovery in 2019

  •  In our latest release (September 2019) we announced the launch of a scripting interface that connects CCDC’s first class 3D substructure searching with searching of protein-ligand binding sites derived from the Protein Data Bank (PDB).  This update enables seamless interchange between search CSD data and PDB data, allowing for the easy extraction of data driven insight from mining of 3D information including ligands with specific structures/similar structures, patterns of interactions between protein binding sites, waters, metals and small molecules, and geometric patterns within small molecules bound to proteins. In addition the latest release also offers automation of molecule interaction map generation as seen in SuperStar and Full Interaction Maps.
  • This year we have also been focusing on improving programmatic access to CSD-CrossMiner through our CSD Python API. Our second release (May 2019) enabled automated pharmacophoric searches in users’ workflows when using these methods. We added a simple but much requested feature in the latest version, to be able to filter down results to remove classes of hits. It’s now possible to express ‘non-3D’ filters on substructures in hit results, so users can restrict hits to remove or only include compounds that contain a particular substructure.

  • 2018 also saw delivery of new CSD Python API methodologies for non-sequence-based cavity searching. The CSD Python API now contains 3 different approaches for cavity & pocket searching in proteins which allow a trade-off between very high speed and very high accuracy.

CSD-Discovery Future Developments

    Brochure

    Brochure

    Datasheet

    Datasheet

    What's New

    What's New

    Components

    Components

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