The Cambridge Structural Database is the biggest single resource describing non-covalent interactions. Think of every atom in 800,000 molecules interacting with all the molecules surrounding in in a lattice. These tens of millions of interactions are astonishingly informative – but only if we have tools to analyse them. This presentation will describe the new Full Interaction Mapping functionality developed as part of the CSD System – a technology that reveals the energy yielding interactions holding molecules together and highlights the compromises that are sometimes made. We will also see what a pure statistical analysis of every atom-atom interaction in over 800,000 crystals reveal. Just which interactions do appear more often than random? Are some interactions seen just because ‘everything has to be somewhere’? Are some of the interactions claimed to stabilise protein-ligand complexes observed less than one might expect and actually unfavourable? What really makes a halogen bond favourable? In this presentation, timed to coincide with the end of the 50th anniversary year of the Cambridge Structural Database, we will showcase examples of applying Full Interaction Maps real life problems, such as understanding the relative stability of structural polymorphs and look at how interaction propensity gives us insight into the true worth of non-covalent interactions.

Mining interaction data in the Cambridge structural database: Getting the rewards and removing the risks!

251st National Meeting (2016)

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