Mercury CSD: Materials Module
The Materials Module of Mercury provides software for aiding the discovery of new pharmaceutical crystal forms. It utilizes the unique information about crystal packing in the Cambridge Structural Database (CSD) as a knowledge base for identifying and analyzing crystal-packing motifs. The module enables novel motif searches and analyses of the CSD that are applicable to problems such as:
- co-crystal design
- counter-ion selection
- polymorph prediction
Specifically, the Materials module allows:
- Structural searches to be carried out to identify interaction motifs that occur between particular functional groups and determine their relative abundance.
- Searches can also be performed by selecting atoms in a currently loaded crystal structure and searching for structures that contain a similar packing arrangement.
- Crystal packing similarity calculations can now be performed between structures containing the same compound.
Materials Module Flyer (pdf)
Materials Module Tutorials
Tutorials include: Searching on Hydrogen-Bond Motifs, Studying Crystal Packing Features, and Searching on Packing Similarity.
Statistics — Growth of the CSD
The histograms below show the growth of the Cambridge Structural Database since 1970, and the predicted growth from 2001–2010.
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