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.
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.
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.
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).
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.
It is that time of a year again when things get even busier in the Data Team with our annual summer programme that’s aiming to archive legacy data with the participation of young scientists. In this blog we wanted to highlight the impact this initiative has had on the wealth of structural data you can now access and share some insights from our amazing young scientists.
How many groups took part in the first challenge of the 7th CSP Blind Test? What kind of experimental work goes on behind the scenes? Read on for answers, and an interesting Q&A with a team from Catalent. Catalent is a development and manufacturing partner that has provided the high-quality experimental data for this test of crystal structure prediction (CSP) methods.
Here we highlight a recent paper by researchers at UBE Industries and Santen Pharmaceutical Co in which ConQuest helped identify a scaffold with a promising EP2-selective receptor agonist that may lower intraocular pressure (IOP). A prodrug of it was selected as a clinical candidate for the treatment of glaucoma.
This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.
We're pleased to announce the first full release of CSD Sketcher - which incorporates feedback from your testing of the alpha release. See what's new and try it for yourself.
This year the CCDC and the Protein Data Bank (PDB) are hosting a day-long symposium at the American Chemical Society’s (ACS) Fall 2021 meeting. The conference theme is “the resiliency of chemistry,” and our symposium focuses on understanding enzyme function in 3D.