Molecular interactions are the interface between Chemistry and Biology. New insights into the richness and complexity of non-classical interactions by quantum chemical methods allow us to find new avenues of how chemical and biological space can be matched. Based on the anisotropy of electron densities, s-hole bonding can be observed and described using QM methods. Among the different variations of s-holes known, particularly, halogen bonds may be attractive tools for medicinal chemistry and chemical biology. But, how can insights gained on a QM level be transformed into molecular design strategies and algorithms? And how can experimental techniques such as halogen-enriched fragment libraries (HEFLibs) help to validate the applicability of halogen bonding? Examples will be discussed that suggest that halogen bonds can, indeed, be very useful for drug discovery.

Halogen bonding: From quantum chemistry to molecular design and chemical biology

245th National Meeting (2013)

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