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Blog Mercury

  1. CSD-Materials in Action: Molecular Complementarity component reduces required benchtop experiments by 24%

    Ashley Moreno – Wed, 26 Jan 2022 22:05:00 GMT

    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.

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  2. How to edit crystal structures in free Mercury and full licence Mercury

    Sophie Bryant – Mon, 06 Dec 2021 12:00:00 GMT

    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

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  3. ConQuest in Action: Finding an EP2-selective receptor agonist scaffold for treatment of glaucoma

    Vera Prytkova – Mon, 23 Aug 2021 20:42:00 GMT

    Here we highlight a recent paper by researchers at UBE Industries and Santen Pharmaceutical Co in which ConQuest helped identify a scaffold with a promising EP2-selective receptor agonist that may lower intraocular pressure (IOP). A prodrug of it was selected as a clinical candidate for the treatment of glaucoma.

    This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

    Continue reading…

  4. 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

    Ashley Moreno – Mon, 02 Aug 2021 16:44:00 GMT

    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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  5. 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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  6. Rigaku School for Practical Crystallography: Applications of software, techniques and technologies

    Jeff Lengyel – Thu, 24 Jun 2021 16:21:00 GMT

    I’m a Research and Applications Scientist on the Materials Science team at CCDC, and I recently taught a session at the Rigaku School for Practical Crystallography, which ran from June 7–18, 2021. The school focused on practical applications of software, techniques and technologies for crystallography. This blog contains links to my recorded modules as well as a self-assessment quiz you can use to check what you’ve learned.

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  7. Welcome to CSDU

    Ilaria Gimondi – Tue, 22 Jun 2021 12:32:00 GMT

    We are thrilled to introduce you to our new collection of on-demand educational resources: CSDU or actually, to the first module of this collection. In this blog you will learn more about the CSDU idea, format (which includes a completion certificate), and the first module, Visualisation 101.

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  8. Using the Hydrogen Bond Propensity (HBP) tool to identify polymorphs

    Ioana Sovago – Tue, 11 May 2021 16:29:00 GMT

    The existence of various molecular arrangements that occur in the solid-state is called polymorphism. Identifying polymorphs is important for risk management purposes and exploring the polymorphic landscape to identify the most stable forms is an important step during early-stage drug development. As part of our Tools in Action blog series highlighting the use of CCDC tools by scientists around the world, we recently showed how a research team used the Cambridge Structural Database (CSD) and the Hydrogen Bond Propensity (HBP) tool to characterize two polymorphs of an anti-inflammatory drug and predict the existence of additional forms. Here we present more information about how the HBP tool works to see if you can use it to assess polymorphs.

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  9. How to generate videos of molecules from Mercury

    Ioana Sovago – Tue, 20 Oct 2020 09:54:00 GMT

    The way we communicate science can have a significant impact on the way will be received, and ultimately how it will contribute to advancing knowledge. Videos can often better illustrate the message we want to send across when dealing with molecular structures - and it's simple to make them.

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  10. New for 2020.1 release - aromatics analyser in Mercury

    Ioana Sovago – Wed, 29 Apr 2020 08:19:00 GMT

    We live in exciting times for Artificial Intelligence (AI) - with the rise of new and easy to implement Machine Learning (ML) algorithms.  Many of us would sooner trust a GPS to take us from point A to point B than consult a map ourselves, and robots are already being used to perform medical procedures. But what do all of these advanced techniques and algorithms mean for us as scientists and how can we use them to advance science?  Presumably, many would ask if AI approaches can help, or even replace scientific experiments?

    Continue reading…

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