Full Interaction Maps provide your molecule’s interaction preferences at the click of a button and in the context of the observed crystal structure. This means the molecule's preferred interactions can be visualised in 3D and the intermolecular packing of a crystal structure can be evaluated quickly and easily.
The tool calculates regions around the molecule (maps) where chemical probe groups are likely to be found, based on pre-extracted IsoStar interaction data from the CSD. The calculation procedure first identifies distinct functional groups in the molecules viewed, and then finds relevant interaction data in IsoStar. Next it pulls together the group-based interaction data and takes into account the environmental effects of combinative factors and steric exclusion to create a full 3D picture of molecular interaction preferences. More details of the fundamental methodology are given in the following paper: Wood et al.,CrystEngComm, 2013, 15, 65-72.
Full Interaction Mapping allows you to assess how the crystal packing environment can satisfy the interactions of the functional groups of the molecule. It can be used to:
- Examine and assess the different interactions which are observed in polymorphs.
- Find a region of a molecule where a co-former interaction may result.
- Explore the likely interactions of a molecule prior to crystallization.
- Map the interaction preferences of a slab of molecules from a known crystal to identify where a solvent or an inhibitor may interact.
- Understand likely interaction patterns between a ligand and protein from the ligand perspective
- Identify highly probable interactions which may contribute to poor solubility
This functionality is available to users of CSD-Materials, CSD-Discovery and CSD-Enterprise through the Discovery and Materials menus in Mercury.