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.
- 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
- Virtual Screening
- Utilise our knowledge based virtual screening workflow to find new hits using protein-ligand docking or ligand-based approaches
- Data mining
- Interrogate the CSD and the PDB for common interaction patterns using CSD-CrossMiner
What's New for CSD-Discovery in 2019
This year we’ve focussed on improving programmatic access to CSD-CrossMiner through our CSD Python API. The new release allows users to automate pharmacophoric searches in their own workflow using these methods. We’ve 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
- Fragment Hotspot Maps
- Identify fragment binding sites on an apo protein
- Pocket Search
- Ultrafast binding site comparison methodology
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