Discover New Molecules

For pharmaceutical and agrochemical researchers, the CSD-Discovery computer-aided drug discovery software suite provides all the tools you need for discovering new molecules.

Predict and examine molecular binding modes with ligand overlay

Predict and examine molecular binding modes with ligand overlay

 

What is Included in CSD-Discovery?

CSD-Discovery provides access to a range of software and database tools covering scientific applications within the drug discovery field, from knowledge-driven conformer generation to the search and analysis of protein-ligand complexes.

The suite provides full access to the data within the Cambridge Structural Database (CSD), and to the range of essential search, visualisation and analysis features available within CSD-Core.

CSD-Discovery is also available as part of our CSD-Enterprise package which also includes access to CSD-Materials.

Generate an ensemble of knowledge driven conformers for hit-to-lead studies

Generate an ensemble of knowledge driven conformers for hit-to-lead studies.

Applications

Protein–Ligand Docking

Utilise our knowledge-based virtual screening workflow to find new hits using protein–ligand docking or ligand-based approaches.

Geometric Validation

Validate your receptor-bound ligand geometry using the same CSD routines as 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

Analyse, predict and understand protein and ligand interactions using Full Interaction Maps and Superstar.

Access Analyses and Workflows

Create, or download from the CSD Python API Forum, CSD-driven analyses and workflows Publish to your own menu in Mercury or Hermes with the CSD Python API.

Data Mining

Interrogate the CSD and the PDB for common interaction patterns using CSD-CrossMiner.