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.
Continue reading…CAMBRIDGE 05 October 2021—CCDC’s Cambridge Structural Database (CSD) houses elusive chiral nitrogen compounds, especially important for drug discovery.
Continue reading…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.
Continue reading…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.
Continue reading…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).
Continue reading…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.
Continue reading…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.
Continue reading…Despite pandemic-related challenges, in 2020 the FDA’s Center for Drug Evaluation and Research (CDER) approved 53 new therapeutics, according to a recent "News & Analysis" article in Nature. That’s an increase over the 48 therapeutics approved in 2019, and it falls just behind 2018’s all-time record of 59. Small molecules make up 38 of 53, and they are expected to constitute many of the highest selling new therapeutics.
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Here we highlight a paper using the Cambridge Structural Database (CSD) and a novel approach to calculating dynamic disorder to identify the major characteristics of structures representing a low degree of dynamic disorder. 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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