Blog - The Cambridge Crystallographic Data Centre (CCDC)

Our approach to the FAIR Data Principles

Sophie Bryant – Tue, 28 Sep 2021 16:57:00 GMT

The FAIR Data Principles stand for findability, accessibility, interoperability, and reusability of data for both humans and machines. Here we highlight a few ways CCDC supports the FAIR Data Principles.

Understanding solid form stability with Hydrogen Bond Statistics

Ioana Sovago – Thu, 23 Sep 2021 14:15:00 GMT

We’re pleased to present a new structural analysis tool in our latest release: Hydrogen Bond Statistics. Used in combination with the other solid form risk assessment tools in CSD-Materials, this allows you to understand how different characteristics influence stability in your solid-state material. Here we explain how Hydrogen Bond Statistics works.

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.

CSD in Action: achieving the largest possible mobility of organic semiconductors

Ioana Sovago – Fri, 17 Sep 2021 19:17:00 GMT

Here we highlight a paper by researchers at the University of Liverpool and Università di Siena who used the Cambridge Structural Database (CSD) to identify a set of promising compounds for use in semiconductors and a new tool for discovering materials with electronic properties. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Remembering Jack Dunitz—crystallographer and pioneering scientist

Peter Wood – Wed, 15 Sep 2021 17:21:00 GMT

The CCDC team were deeply saddened to hear that Jack Dunitz has passed away at the age of 98. Here we reflect on Jack’s life and work with memories from colleagues and friends.

CSD Data update September 2021

Paul McKeown – Wed, 08 Sep 2021 13:08:00 GMT

We are pleased to announce the September 2021 data update of the Cambridge Structural Database (CSD) is now available! This data update brings you 16,688 new organic and metal-organic experimentally determined structures (17,283 new entries) and increases the total size of the CSD to over 1,129,000 structures (1,152,000 entries).

Why do aromatic interactions matter?

Ioana Sovago – Fri, 03 Sep 2021 16:27:00 GMT

In our 2020.1 CSD Release, we launched the Aromatics Analyser – our first feature in Mercury based on a Neural Network that leverages deep learning. The tool allows you to quantitatively assess aromatic ring interactions and their likely contribution to the stability of a crystal structure. In this blog, let’s explore why it’s so important to understand aromatic interactions using ibuprofen and benzoic acids as examples.

Blog September 2021

Our approach to the FAIR Data Principles

Understanding solid form stability with Hydrogen Bond Statistics

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

CSD in Action: achieving the largest possible mobility of organic semiconductors

Remembering Jack Dunitz—crystallographer and pioneering scientist

CSD Data update September 2021

Why do aromatic interactions matter?

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