Blog - The Cambridge Crystallographic Data Centre (CCDC)

Pharmacophore data mining for drug discovery: updates to CSD-CrossMiner for the 2021.2 CSD Release

Francesca Stanzione – Thu, 23 Sep 2021 14:07:00 GMT

Our software CSD-CrossMiner matches molecules to targets through pharmacophore-based data mining. Here we explain how it’s improved in our 2021.2 CSD release.

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

Vera Prytkova – Wed, 04 Aug 2021 20:00:00 GMT

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.

CSD-CrossMiner in action: Identifying a target protein for new pharmaceuticals via scaffold search

Francesca Stanzione – Fri, 28 May 2021 20:23:00 GMT

Here we highlight a recent paper in which CSD-CrossMiner was used to find potential target protein(s) for newly synthesized spirobarbituric scaffolds. Such compounds have promising biomedical applications as anticonvulsants, anti-AIDS agents and anti-inflammatory remedies.

This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

CSD-CrossMiner in action: exploring molecular scaffolds for a synthesized MCR library

Francesca Stanzione – Tue, 16 Feb 2021 12:52:00 GMT

Here we summarise a recent paper in which CSD-CrossMiner was used to explore further alternate scaffolds of a synthesized library of drug-like compounds based on a little explored multicomponent reaction (MCR).

Pharmacophore based search - generating new ideas in drug discovery

Francesca Stanzione – Thu, 13 Aug 2020 14:54:00 GMT

Generating new ideas or looking at protein-ligand interactions in a novel way is key to innovative drug discovery and design. Pharmacophore models are an excellent way to do this.

Blog CSD-CrossMiner

Pharmacophore data mining for drug discovery: updates to CSD-CrossMiner for the 2021.2 CSD Release

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

CSD-CrossMiner in action: Identifying a target protein for new pharmaceuticals via scaffold search

CSD-CrossMiner in action: exploring molecular scaffolds for a synthesized MCR library

Pharmacophore based search - generating new ideas in drug discovery

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