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Blog CSD-Enterprise

  1. Three things solid form informatics can tell you about your drug candidate

    Ashley Moreno – Wed, 04 May 2022 17:41:00 GMT

    Solid form informatics allows researchers to assess exciting therapeutic candidates. By analyzing intra- and intermolecular interactions, geometries, and crystal structure packing, researchers are better able to understand the challenges associated with a potential new active pharmaceutical ingredient (API)—like polymorphism and manufacturing risks—in order to ensure the best candidates progress to the next stage of the development process. In this blog, we’ll look at three key insights that the CCDC’s solid form informatics approach can tell you about your drug candidate.

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  2. Q&A with Mihaela D. Smilova: building scalable drug discovery processes with fragment-based drug design

    Ashley Moreno – Wed, 06 Apr 2022 16:16:00 GMT

    In this Q&A-style blog with Mihaela D. Smilova (postgraduate researcher at the Centre for Medicines Discovery at Oxford University), learn about some of the advantages of fragment-based drug design, which she recently used for a drug design methodology called “ensemble hotspot mapping.”

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  3. How to use the new Subsets in the 2021.3 CSD Release to improve your structural science research

    Ashley Moreno – Mon, 06 Dec 2021 12:00:00 GMT

    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.

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  4. Why should industry care about the FAIR Data Principles?

    Ashley Moreno – Wed, 20 Oct 2021 20:46:00 GMT

    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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  5. Metal-organic frameworks (MOFs) Talk and Networking Event recording, presentation, and more!

    Jeff Lengyel – Tue, 19 Oct 2021 21:02:00 GMT

    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.

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  6. CSD Data update September 2021

    Paul McKeown – Wed, 08 Sep 2021 13:08:00 GMT

    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).

     

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  7. Getting the most from CSD-Discovery: An overview of features, case studies and applications

    Vera Prytkova – Wed, 04 Aug 2021 20:00:00 GMT

    I’m a Research and Applications Scientist on the Discovery Science team at CCDC. In this short blog and accompanying video, I walk through how to make the most of your CSD-Enterprise licence using the tools in CSD-Discovery. The video highlights the available software in the Discovery suite and how it might fit into a drug development workflow. I also present real-world examples of a variety of research applications, including identifying dynamic disorder in semiconductors, advancing COVID-19 research and understanding ALR2 inhibitors for the treatment of diabetes complications.

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  8. What's the difference between free Mercury and full-licence Mercury?

    Peter Wood – Tue, 29 Jun 2021 14:37:00 GMT

    The CCDC offers a selection of products and services free of charge for the benefit of the scientific community, which includes a free version of Mercury. While the free version supports several functionalities, many popular features are only available with a licence. Here we explain the differences between the free and paid licence versions of Mercury.

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