It’s all well and good having a database of over 800,000 small molecule crystal structures – but it’s of little use without modelling tools to allow their use in medicinal chemistry.<br/><br/>We will highlight the software available to medicinal chemists to understand the preferred conformations of molecules to allow the optimisation of affinity and the tuning of selectivity. We’ll look at how one can determine the most preferred interactions of molecules – both in terms of their propensity and geometry. Don’t like your molecular scaffold? –No problem - how about replacing it with one from 800,000 crystal structures – you’ll know it can be synthesized and know it’s in a preferred conformation. Furthermore, we’ll see how tools based on structural information can help drive progress to compounds with appropriate physical properties – usually the most significant challenge in drug discovery programs. We’ll also see how batch processes like pharmacophore screening can now be done interactively, how once separate data sources are now federated, and how complex graphical applications have been replaced by sophisticated application programming interfaces.<br/><br/>This presentation, timed to coincide with the end of the 50th anniversary year of the Cambridge Structural Database, will reveal how the world has moved from a position where structural chemistry data was once a bonus, to one where we bathe in structural information – and the challenge is not to drown but to surf our way to better drugs.

From structural chemistry to medicinal chemistry

251st National Meeting (2016)

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