12 Results Found
  • Guiding Crystal Habit Modification using Full Interaction Maps

    An application example illustrating how the Full Interaction Maps functionality in Mercury can be used to investigate preferred interaction patterns in differing crystal growth directions and thus enable strategies for control of crystal morphology.

    Last Modified: 12/11/2014 PDF

  • Understanding Polymorph Stability using Full Interaction Maps

    An application example illustrating how to use the Full Interaction Maps functionality in Mercury to gain a better understanding of relative stabilities of different crystal forms by assessing how satisfied the preferred intermolecular interactions are in the lattice.

    Last Modified: 12/11/2014 PDF

  • Scaffold-hopping and fragment-linking using the Cambridge Structural Database

    ​In this study we illustrate use of the Cambridge Structural Database to provide ideas for novel scaffolds giving an active inhibitor of known binding mode. Also, we identify good linkers between two fragments binding in different parts of the active site.

    Last Modified: 14/02/2012 PDF

  • Validation of Docking Poses via Interaction Motif Searching

    Given a set of docking poses for a single ligand can we separate correct poses from high scoring but incorrect poses by comparing protein-ligand interaction motifs?

    Last Modified: 14/02/2012 PDF

  • 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

  • Sampling ring conformations during protein-ligand docking

    ​Ring structures commonly form the core of small molecule drugs and biological substrates. The problem of exploring conformational space of flexible rings in protein-ligand docking is examined using the program GOLD.

    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

  • Assessing the reliability of protein-ligand structures

    ​A common task in structure-based drug design is the validation of protein-ligand structures. This process needs to be quick, visual and aided by numeric data. Here we present a simple workflow for rapidly detecting suspect and/or interesting features of protein-ligand complexes.

    Last Modified: 14/02/2012 PDF

  • Polymorphism risk assessment

    ​Assessing the likelihood of polymorphism through hydrogen bond capabilities.

    Last Modified: 14/02/2012 PDF