Drug design, particularly the development of target specific radiopharmaceuticals which involves the selective receptor binding of a radioactive organometallic complex to a possible disease site involves multiple facets. Simple manipulation of the ligand system bound to the metal centre can significantly alter parameters such as steric and electronic character, chirality, stability, biological and hydro/lipophilicity properties. Our organometallic research utilising the group 7 transition metal triad of manganese, technetium and rhenium for nuclear medical imaging and therapeutic agents, includes the interactions with proteins using protein crystallography. This provides valuable structural information in a similar vein to fragment based drug discovery (FBDD). The domain of chemical versus biological crystallography has resulted in multiple discipline variations, such as incompatible software, data formatting and terminology. A key challenge which hinders research advancement is the lack of interoperability between chemical and biological crystallographic data. On the brink of the CSD’s celebration of 1 Million crystal structures during 2019, this perspective will highlight the opportunities of harnessing the databases of the CSD and PDB, as well as the advantages of software which can convert organometallic small molecule structural data for use in protein refinement software. This multidiscipline approach to radiopharmaceutical development will include kinetic reactivity studies highlighting how subtle structural changes can significantly affect chemical reactivity – trends noticeable due the structural data made available through the CSD.<br/>

Traversing interoperability: Drug development harnessing the CSD and PDB

2019 Fall National Meeting

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