Blog CSD

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 University of Limerick who used CCDC’s Molecular Complementarity component in Mercury to predict co-crystalization—finding a 24% reduction in the benchtop experiments required to identify the same co-crystals. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Cyclo-P_n ligands are carbon-free analogues to aromatic organic ligands. They have lone electron pairs, which are reactive towards Lewis acidic transition metals to give various coordination. According to a recent review article co-authored by researchers at the University of Regensburg, these are a few reasons cyclo-P_n ligand complexes are so important to the field of organometallic chemistry. In this Q&A blog, we talk to two of the co-authors on that paper, Dr Peresypkina and Dr Virovets, about the team’s work, trends they found, and potential applications for the compounds.

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.

Organometallic chemistry is a broad research area and searching for relevant structures in a database like the Cambridge Structural Database (CSD) can be a challenge. Here we show tips for searching for common types of organometallic complexes in the CSD.

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.

We are pleased to announce the launch of the 2021.3 CSD Data Release containing 1,161,919 entries and 1,138,368 unique structures. Here we explore the data changes over this year.

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.