236 Results Found
  • Validating protein-bound metals

    ​We compare the structure of a protein-bound metal and its coordination shell, with similar coordination structures in the CSD. This analysis may be useful in identifying errors in metal assignment or in coordination geometry in X-Ray derived protein models.

    Last Modified: 14/02/2012 PDF

  • Designing a New Multi-Component API Form Based on a Known Structure

    This use case addresses the topic of how to design new multi-component, crystalline forms of an API purely based on the knowledge of one or more existing forms. The production of new multi-component forms will allow the physico-chemical properties of the solid to be modified (e.g. solubility, crystal habit and stability) without changing the biological efficacy of the API compound. If an isostructural series of API forms can be generated in this way, then tuning of physical properties may even be feasible.

    Last Modified: 14/02/2012 PDF

  • Exploring symmetry related bias in conformational data from the CSD

    ​One frequently presented argument against using small molecule crystal structure data in conformer generation is that the close packing observed within crystal structures can significantly bias the observed conformations away from gas phase norms. We explore some well known cases where symmetry effects bias the distribution of conformational geometric information and to find the conditions that lead to this bias.

    Last Modified: 14/02/2012 PDF

  • Polymorphism risk assessment

    ​Assessing the likelihood of polymorphism through hydrogen bond capabilities.

    Last Modified: 14/02/2012 PDF

  • Analysing and filtering crystal structure prediction results

    ​This case study demonstrates how to filter the results of crystal structure prediction calculations and assess whether any results match experimentally determined solid forms.

    Last Modified: 14/02/2012 PDF

  • Solving the powder pattern of Verapamil hydrochloride

    ​Using DASH and the knowledge of intra- and inter- molecular geometry to solve the powder pattern of a complex and problematic structure.

    Last Modified: 14/02/2012 PDF

  • GDASH Installation Notes

    Last Modified: 27/01/2012 PDF

  • CSD Data Sheet (Chinese Version)

    Last Modified: 27/01/2012 PDF

  • How-to: reveal neigbouring molecules using Mercury

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    Using Mercury you may want to find out what is next to a molecule in a crystal structure however you would have to know what you were looking for and edit the contact options accordingly. This tool automatically reveals what is next to a molecule in any given direction, depending on where you choose.

    Produced by Andrew Bennett (a student at Dame Alice Owen's School, Potters Bar) during a work experience placement at CCDC.

  • Solid Form Suite Webinar #4: Guiding co-crystal development

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    In a series of four webinars, hear from speakers from CCDC and Pfizer about:

    •Solid Form Informatics: predictive analytics for solid form development.
    •How Solid Form Informatics supports critical development decisions.
    •CSD Solid Form Suite: a new set of tools to support screening, selection and risk assessment.