176 Results Found
  • Identifying new BACE inhibitors from non-homologous structures

    The object of this study is to identify structures in the PDB that have similar cavities in terms of shape and properties to a cavity of known pharmaceutical interest. Any ligands bound to those cavities may well be of interest either in an assay, or as a source of new ideas about possible hybrids or derivatives. ​

    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

  • 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

  • Relibase+ Installation Notes

    Last Modified: 27/01/2012 PDF

  • GDASH Installation Notes

    Last Modified: 27/01/2012 PDF

  • Superstar Data Sheet

    Last Modified: 27/01/2012 PDF

  • Relibase+ Data Sheet

    Last Modified: 27/01/2012 PDF