Modeling capabilities perspective

The challenge will be on the integration of more and more complex data. Thousands of new data will be produced with the omics technologies, and this will provide further inputs to the research. Not only in silico methods, such as QSAR models, but also more complex tools will offer new perspectives if they will be capable to integrate the more complex information. 

Apart from the catalytic properties of the Mn-porphyrin and Mn-phthalo-cyanine complexes, there is a rich catalytic chemistry of Mn with other ligands. This chemistry is largely bioinspired, and it involves mononuclear as well as bi- or oligonuclear complexes. For instance, in Photosystem II, a nonheme coordinated multinuclear Mn redox center oxidizes water the active center of catalase is a dinuclear manganese complex (75, 76). Models for these biological redox centers include ligands such as 2,2 -bipyridine (BPY), triaza- and tetraazacycloalkanes, and Schiff bases. Many Mn complexes are capable of heterolytically activating peroxides, with oxidations such as Mn(II) -> Mn(IV) or Mn(III) -> Mn(V). This chemistry opens some perspectives for alkene epoxidation. 

This paper does not intend to be a review rather comments and examples are given for some of the recent progress. The related literature is not searched exhaustively and the selection is rather arbitrary. Preliminary results of two new studies by the XD method are presented in order to demonstrate the capabilities of the method at new conditions. The reverse Monte Carlo (RMC) technique is also discussed in more detail to show a new perspective in the structural modelling of solutions. 

While the book portends to introduce transformative concepts, capable of broadening the technological base of the pharmaceutical industry, we are acutely aware that a sobering note is in order. Wrapping designs are physically sound and seem to withstand the test of academic scrutiny and, yet, ultimately, only clinical trials can fully assess their therapeutic value and safety. In this regard, and from a practical perspective, current business models in the pharmaceutical R D may not be sufficiently resilient to accommodate this type of core innovation. 

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