Getting the most from CSD-Discovery: An overview of features, case studies and applications

Back To Discover

Written by

Vera Prytkova

Posted on

August 4, 2021

I’m a Research and Applications Scientist on the Discovery Science team at CCDC. In this short blog and accompanying video, I walk through how to make the most of your CSD-Enterprise licence using the tools in CSD-Discovery. The video highlights the available software in the Discovery suite and how it might fit into a drug development workflow. I also present real-world examples of a variety of research applications, including identifying dynamic disorder in semiconductors, advancing COVID-19 research and understanding ALR2 inhibitors for the treatment of diabetes complications.

A CSD-Discovery licence provides access to a range of software and database tools covering scientific applications within the drug discovery field, which includes:

  • GOLD, CCDC’s protein-ligand docking software.

  • CSD-CrossMiner, which enables data-mining of protein and small molecule crystal structures in both the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB).

  • Ligand-based virtual screening workflow to find new hits.

  • CSD-Conformer Generator to generate molecular conformations.

  • CSD-Ligand Overlay for flexible alignment of ligands.

  • SuperStar, which is a knowledge-based pharmacophore prediction tool.

In addition, the suite includes everything available in CSD-Core, a Mercury menu for CSD-Discovery and access to the CSD Python API. The recent 2021.1 release introduced even more advanced settings when docking with GOLD programmatically through the API, which includes water handling, side-chain flexibility and pharmacophore constraints—plus additional GOLD docking configuration flags.

To learn more about how CSD-Discovery can support your research, click play! I’ll present some workflows that can you identify the best tool for your use case.

Read more

Learn more about how CSD-Discovery provides a single place for pharmaceutical and agrochemical researchers to access the tools they need to discover new molecules.

See more examples of how CSD-Discovery supports discovery science around the world.

Watch tips and tricks for getting the most from your CSD-Enterprise licence in this short video.


CSD Conformer Generator (4)

CSD Ligand Overlay (3)

CSD Python API (12)

CSD-Core (19)

CSD-CrossMiner (8)

CSD-Discovery (16)

CSD-Enterprise (8)

Drug Development (31)

Drug Discovery (45)

GOLD (9)

Pharmaceutical Discovery (27)

Pharmacophore (7)

SuperStar (4)