Halogen bonding has recently experienced a renaissance, gaining increased recognition as a useful molecular interaction in the life sciences. Halogen bonds are favorable, fairly directional interactions between an electropositive region on the halogen, the s-hole, and a number of different nucleophilic interaction partners. Some aspects of halogen bonding are not yet understood well enough to take full advantage of its potential in drug discovery. The placement of chlorine, bromine, or iodine in aryl halides and heteroaryl halides, as well as the occurrence of other substituents can strongly modify the strength and geometry of halogen bonds. Based on their complex nature, halogen bonds may consist of different contributions of electrostatic, dispersive, polarization and charge transfer effects. Such contributions will probably change based on the chemical and biological environment of the halogen bond. Particularly tuning effects and integration of halogen bonds in efficient and selective binding motifs are topics most interesting for both, fundamental academic research and industrial applications. In this talk, I will highlight tools and studies helping to address these topics with the aim of making halogen bonds more easily applicable in drug discovery campaigns.

Tuning of halogen bonds and integration into binding motifs

248th National Meeting (2014)

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