Blog CSD-Core

The U.S. National Committee for Crystallography (USNC/Cr) of the National Academies of Sciences, Engineering, and Medicine is providing an online workshop series for students and researchers on the use, development, and maintenance of crystallographic and structural databases. CCDC is excited to present a two-day session at the event about the Cambridge Structural Database! To celebrate, we’re hosting a live AMA (ask me anything) via Twitter with the CCDC session host, Dr Jeff Lengyel, and departmental crystallographer at the University of Notre Dame, Dr Allen Oliver.

In this Q&A-style blog with Dr Sharmarke Mohamed (Assistant Professor of Chemistry, Khalifa University), learn about a set of guiding principles to aid the crystallization of molecular ionic co-crystals and what such a toolkit might mean for drug discovery.

Here we highlight a paper by authors at the Key Laboratory of Pesticide and Chemical Biology at the Central China Normal University who used GOLD to rationalize structural modifications of novel HPPD inhibitors for herbicides. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

In the 2021.3 release, we launched four new subsets: Electron Diffraction, Polymorphs, Hydrates, and High Pressure. We're also updating the navigation and API access to all CSD Subsets. In this blog, we look at real-world use cases for the new CSD Subsets and tips for making the most of the new functionalities.

You can now edit crystal structures in the free CSD-Community version of Mercury, and new editing tools are available in the full licence version. Here we explain how to edit crystal structures in Mercury, from the 2021.3 CSD release

Every year, the World Health Organization (WHO) celebrates World Antimicrobial Awareness Week (WAAW), which aims to increase awareness of global antimicrobial resistance to help stop the emergence and spread of drug-resistant infections. The WAAW 2021 theme is “Spread Awareness, Stop Resistance.” In this blog, we look at antimicrobial structures in the Cambridge Structural Database (CSD), as well as how computational and experimental chemists leverage the data to develop new therapeutics.

Here we highlight a paper by authors at Tianjin University who used the CSD MOF Subset to optimize materials for the recovery of volatile organic compound (VOC) emissions. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Formally published in Nature Scientific Data in 2016, the FAIR Data Principles provide a framework for scientific data management and stewardship. “FAIR” is an acronym for the Findability, Accessibility, Interoperability, and Reusability of data—for both humans and machines. In this Q&A-style blog, Carmen Nitsche (CCDC US general manager who is also active in several InChI and IUPAC data standards initiatives) answers common questions about how the FAIR Data Principles can help solve real-world challenges.

On 14 October, we hosted Dr Peyman Z. Moghadam from The University of Sheffield at our MOFs networking event. He presented his talk, High-throughput Computational Screening for MOF Materials Discovery. He spoke on how the analysis of MOFs data can support and guide the development of novel MOFs to suit specific applications like energy storage, catalysis, and CO2 sequestering. Here, you'll find materials from the event, including a recording of his presentation.

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.