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Sophie Bryant CCDC

Profile Image CCDC Staff

Joined: 29/01/2020

  • Overview
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  • Undruggable targets—a data-driven strategy to reveal binding sites

    Tue, 28 Jun 2022 08:37:00 GMT

    It is estimated that 85% of the human proteome is considered undruggable(1)—finding effective ligands (pharmaceuticals) to target these proteins is considered exceptionally hard, or impossible.

    Here we pose that this may not be impossible! We examine what makes a protein “undruggable”, and present strategies which can be used against such targets.

    Continue reading…
  • CSD in action: training a machine learning model to predict MOF pore accessibility with 80% certainty

    Tue, 24 May 2022 16:51:00 GMT

    Here we highlight recent work that used metal-organic framework structures in the Cambridge Structural Database (CSD) to train a machine learning model to predict guest accessibility with over 80% certainty. Part of our series highlighting the use of the CSD by scientists around the world.

    Continue reading…
  • Download scripts for the CSD Python API from the CSD GitHub repository

    Fri, 18 Mar 2022 09:03:00 GMT

    The CSD GitHub repository is the place to download, edit, and share python scripts to perform chemistry tasks and analyses using the CSD Python API. Here we’ll explain how to access it.

    Continue reading…
  • How to use SMARTS and SMILES in Mercury and the CSD Python API

    Mon, 06 Dec 2021 12:00:00 GMT

    Here we look at how you can use SMARTS and SMILES in Mercury and the CSD Python API to perform substructure searches, and generate 3D molecules from strings to support your cheminformatics work - including some new functions added in the 2021.3 release.

    Continue reading…
  • How to edit crystal structures in free Mercury and full licence Mercury

    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

    Continue reading…
  • How to generate a solid form landscape without a crystal structure

    Mon, 06 Dec 2021 12:00:00 GMT

    Vote for the CSD Landscape Generator in the ON Helix BioNewsRound awards 2022

    A solid form landscape shows you the possible polymorphs and stoichiometries your solid form system could take. This allows you to identify risks and find opportunities to impact stability and properties. So how can you foresee solid forms before you have a crystal structure? Here we see how the CSD Landscape Generator in Mercury makes it possible.

    Continue reading…
  • How can I manage my CSD licence?

    Mon, 06 Dec 2021 12:00:00 GMT

    If you have a CSD licence you can find out more about it in a few ways - and our new online licence portal has made it easier than ever.

    Continue reading…
  • Our approach to the FAIR Data Principles

    Tue, 28 Sep 2021 16:57:00 GMT

    The FAIR Data Principles stand for findability, accessibility, interoperability, and reusability of data for both humans and machines. Here we highlight a few ways CCDC supports the FAIR Data Principles.

    Continue reading…
  • Science is evolving – and so is the CCDC

    Wed, 28 Apr 2021 09:36:00 GMT

    Science is changing. The way that teams collaborate, the challenges faced, and the tools and resources available to scientists continue to change. At the CCDC several big changes are on the cards for 2021, to keep our data, software and services ready and relevant for our global user base.  

    Advancing structural science, is advancing. 

    Continue reading…
  • Cambridge Crystallographic Data Centre simplifies management of complex crystal structure prediction (CSP) data

    Sat, 10 Apr 2021 15:18:00 GMT

    New CSD-Theory software enables organisations to incorporate and share CSP data earlier and more easily, reducing risk and shortening the time to market for small molecule drug development.

    Continue reading…
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