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Mercury User Guide and Tutorials (2017)
Last Modified: 17/11/2016 PDF
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CSD Release & Installation Notes (2017)
Last Modified: 17/11/2016 PDF
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Mercury User Guide and Tutorials (2016)
Last Modified: 13/11/2015 PDF
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CSD Release and Installation Notes (2016)
Last Modified: 12/11/2015 PDF
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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
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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
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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
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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
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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
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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