The output of every published crystal structure determination of a small organic molecule is available for all. Data from these experiments not only teaches us about the structure of molecules, it also informs us of their interactions. When crystallizing, a molecule creates its own most preferred environment. This has given us invaluable insights into molecular recognition. But a comparison of these environment allows us to do something more – to compare molecules based on their interaction preferences. This presentation, timed to coincide with the 50th anniversary of the Cambridge Structural Database, will highlight how Full Interaction Maps describe the environment around a molecule in a lattice and can be used to compare molecules – from the perspective of one molecule looking at another. We will also see how experimentally derived interaction fields can be used in virtual screening approaches.

Insights into molecular similarity from crystal structures

249th National Meeting (2015)

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