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The Cambridge Crystallographic Data Centre (CCDC)
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  • ConQuest in Action: Finding an EP2-selective receptor agonist scaffold for treatment of glaucoma

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

    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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  • Mogul in Action: Protein-ligand complex analysis to identify unusual torsional geometry in drug candidates

    Wed, 14 Jul 2021 21:06:00 GMT

    Here we highlight a paper by John W. Liebeschuetz from Astex Pharmaceuticals that used Mogul to analyze the geometry of drug-like ligand models for high-resolution crystallographic protein-ligand complexes. 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…
  • CSD-Discovery in action: identifying aldose reductase inhibitors from Green Fluorescent Protein (GFP) to treat diabetes complications

    Fri, 14 May 2021 22:25:00 GMT

    Here we highlight a paper using CSD-Discovery to identify drug models for the treatment of complications due to diabetes and to define molecular features that can guide future drug design. 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…
  • CSD Ligand Overlay in action: ligand-based drug design of competitive inhibitors against DAHPS and EPSPS

    Tue, 04 May 2021 14:24:00 GMT

    Here we highlight a paper using the CSD Ligand Overlay tool in ligand-based drug design for the development of antibiotics and antifungals. 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…
  • How can the CSD Ligand Overlay program assist with ligand-based drug design?

    Wed, 28 Apr 2021 22:30:00 GMT

    How do you design a drug if you don't know the target protein structure? Ligand-based drug design is an approach used in the absence of 3D structures of drug targets. This enables early-stage discovery and lead optimisation even when the protein structure is unknown. One option involves pharmacophore modelling, and it can be used in lieu of a protein-structure-based pathway.

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  • Perspectives on structural databases in drug discovery at the first BAGIM/SAGIM joint event

    Mon, 19 Apr 2021 17:49:00 GMT

    CCDC was honored to sponsor and present at the first joint virtual meeting of the Southern California and Boston Area Groups for Informatics and Modeling (SAGIM and BAGIM) last Thursday, April 15th. Over 150 participants attended to discuss the value of information extracted from structural databases and the important metrics for database curation.

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  • GOLD in action: Virtual screening to repurpose drugs for COVID-19

    Tue, 16 Feb 2021 12:34:00 GMT

    Here we highlight a paper which used virtual screening to identify drugs which could be repurposed to inhibit SARS-CoV-2 MPro (COVID-19). Part of our series highlighting examples of CCDC tools in action by scientists around the world.

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  • Video: Setting up GOLD on cloud resources

    Tue, 14 Jul 2020 14:17:00 GMT

    GOLD is a protein ligand docking software, part of CSD-Discovery package and GOLD+Systems, with features to perform virtual screening, lead optimisation, and identify the correct binding mode of active molecules.

    To perform ultra-large, high throughput docking jobs you can run GOLD with cloud computing resources. This short video shows how to configure GOLD to run docking on cloud resources. 

    Continue reading…
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