Select filters to view related Resources.
|
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.
|
|
File type: *.pdf
, Last modified:
14 February 2012, File size:
723kb
|
|
Polymorphism risk assessment
|
|
Assessing the likelihood of polymorphism through hydrogen bond capabilities.
|
|
File type: *.pdf
, Last modified:
23 October 2012, File size:
595kb
|
|
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.
|
|
File type: *.pdf
, Last modified:
14 February 2012, File size:
723kb
|
|
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.
|
|
File type: *.pdf
, Last modified:
23 October 2012, File size:
712kb
|