The crystal structures of molecules tell us much more than their geometry – they tell us about their interactions with each other. Small molecule crystals are a superb surrogate for protein-ligand complexes, which simply contain a subset of the chemical functionality we see in small molecule crystal lattices.<br/> <br/>Our understanding of the preferred interactions of small molecules has supported the development of a molecular optimisation framework, which we can apply to many problems in drug discovery. One such problem – the need to overlay molecules in a biologically relevant manner and identify molecules with the potential for similar interactions will be addressed. In addition, this presentation, timed to coincide with the 50<sup>th</sup> anniversary of the Cambridge Structural Database will show how the experimentally determined interaction fields of molecules can be used in virtual screening approaches.

Experimentally derived interaction fields as a basis for ligand-based virtual screening

249th National Meeting (2015)

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