Constitution and local descriptors

The Cartesian RDF seems to represent the biological activity of the Ruthenium complex. In any case, the descriptor is qnite complex and cannot be compared easily with other molecnles of similar ligand arrangement and with similar biologic potency. Another approach is based on a local descriptor that specifies the chemical environment of the reaction center the Rntheninm atom. 

The local Cartesian RDF descriptors of the stereoisomers are generally more similar among each other than the molecnlar ones. They exhibit particularly two patterns that describe the different ligand sphere of the stereoisomers in the distance 

FIGURE 5.10 (a) Local Cartesian RDF descriptors calculated on the Ruthenium atom in the 

The discussions in this section briefly described the use of local descriptors. Another application of local descriptors is the characterization of atoms in nuclear magnetic resonance (NMR) spectroscopy. This is described later with an application for the prediction of chemical shifts in H-NMR spectroscopy, where protons were represented by their local RDF descriptors. 

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