dSNAP
Update April 2009: dSNAP
1.0
- New version of dSNAP version was launched at BCA
Spring Meeting, Loughborough, April 21 - 23 2009
- Click here
to download the new version for free!
Introduction
The continued increase
in the number
of entries in the Cambridge Structural Database (CSD; Allen, 2002)
poses problems: it is an enormously powerful resource, but with more
than 300,000 entries, extracting meaningful chemical information can be
daunting.
dSNAP
assists in this by letting the user:
- Import structural information
- Define local chemical symmetry
- Perform cluster analysis
- Similar fragments are easily identified
- Perform separate analysis on variables
- Distance/angle trends and outliers in search can be
analysed
- Visualise real structures to understand the chemistry
underlying the groupings
dSNAP then
provides a series of graphical displays and options to allow the user
to interpret the results quickly and easily.
Primary Program Reference
dSNAP:
A computer program to cluster and classify Cambridge Structural
Database searches
Barr, G., Dong, W., Gilmore, C. J., Parkin, A. and Wilson, C. C. J.
Appl. Cryst. (2005).
38,
833-841
Other References
Identifying structural motifs in
inter-molecular contacts using cluster analysis
Part 2. Interactions of
carboxylic acids with secondary amides
Collins, A., Parkin, A., Barr, G., Dong, W., Gilmore, C.J. and Wilson,
C. C. CrystEngComm, (2006).
8,
In Press
Identifying structural motifs in
inter-molecular contacts using cluster analysis
Part
1. Interactions of carboxylic acids with primary amides and with other
carboxylic acid groups
Parkin, A., Barr, G., Dong, W., Gilmore, C. J., Parkin, A., and Wilson,
C. C. CrystEngComm, (2006).
8,
257 - 264
Example work done with dSNAP
The
application of cluster analysis to identify conformational preferences
in enones and enimines from crystal structural data
Collins,
A., Barr, G., Dong, W., Gilmore, C.J., Middlemass, D.S., Parkin, A. and
Wilson, C. C.
Acta Cryst,
(2007).
B63,
469-476