• It's the World Health Organization's World Antimicrobial Awareness Week

    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.

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  • CSD In Action: optimizing metal-organic frameworks (MOFs) for the recovery of volatile organic compound (VOC) emissions

    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.

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  • Why should industry care about the FAIR Data Principles?

    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.

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  • Advancing green energy: functionalized metal-organic frameworks (MOFs) improve hydrogen interaction up to 80%

    CAMBRIDGE 11 October 2021—Researchers at the University of Crete and Toyota Motor Europe improved the hydrogen storage profile of Metal-organic Frameworks (MOFs) as potential materials for use in hydrogen-powered cars and provided a “proof of concept” for the application of machine learning (ML) in MOF design. They recently published their findings in the International Journal of Hydrogen Energy.

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  • Elusive chiral nitrogen compounds available in the Cambridge Structural Database

    CAMBRIDGE 05 October 2021—CCDC’s Cambridge Structural Database (CSD) houses elusive chiral nitrogen compounds, especially important for drug discovery.

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  • Is your ML training set biased? How to develop new drugs based on merged datasets

    CAMBRIDGE 01 October 2021—Polymorphs are molecules that have different molecular packing arrangements despite identical chemical compositions. In a recent paper, researchers at GlaxoSmithKline (GSK) and the Cambridge Crystallographic Data Centre (CCDC) combined their proprietary (GSK) and published (CCDC) datasets to better train machine learning (ML) models to predict stable polymorphs to use in new drug candidates.

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  • Happy 50th anniversary to our friends at the PDB!

    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.

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  • Unique challenges from polymorphs in the agricultural sciences – A discussion on polymorphic cellulose with United States Department of Agriculture (USDA) Research Scientist Emeritus, Dr Alfred D. French

    Molecules that have different molecular packing arrangements despite identical chemical composition are said to be polymorphic. The variety of possible forms, each an allomorph (or polymorph), presents opportunities and challenges in various fields – including the drug industry and agriculture and forestry. In this blog, we talk to United States Department of Agriculture (USDA) Research Scientist Emeritus1 and the Editor-in-Chief of Cellulose, Dr Alfred D. French about his work with cellulose, which has multiple polymorphs (allomorphs).

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  • Will electron diffraction revolutionize drug development?

    Q&A with Dr Jessica Bruhn, Scientific Group Leader - MicroED at NanoImaging Services about a new advancement in drug development

    Microcrystal electron diffraction (MicroED or 3D ED) uses a beam of electrons rather than X-rays to obtain structures. In a recent paper, a team of researchers led by NanoImaging Services presented a new advancement in drug development using electron diffraction for when X-ray diffraction (XRD) may not be an option. In this blog, we talk with author Dr Jessica Bruhn, Scientific Group Leader - MicroED at NanoImaging Services about the team’s findings.

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  • Microcrystal Electron Diffraction Supports a New Drug Development Pipeline

    Solving structures of potential therapeutics using X-ray diffraction (XRD) is usually a pivotal step in drug development. But XRD generally requires large, well-ordered crystals. Advancements in automated data collection and processing have increased interest in electron diffraction as an XRD alternative. Electron diffraction uses a beam of electrons rather than X-rays to obtain structures. Here researchers present a new drug development pipeline using electron diffraction for use when XRD may not be an option.

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