Figure 7. Coding a chemical structure by the CATS topological atom type descriptor.

Figure 7

Coding a chemical structure by the CATS topological atom type descriptor. A 2D molecular structure (a) is converted to the molecular graph (b), generalizing atom types are assigned (c), and the frequency of every atom pairs with a distance between 1 and 10 bonds is determined (d). For five atom types (lipophilic, L; hydrogen bond donor, D; hydrogen bond acceptor, A; positively charged, P; negatively charged, N) there are 15 possible pairs, resulting in a 15 × 10 = 150-dimensional histogram representing a molecular structure. In (d) an L-A pair over nine bonds is shown.

From: Analysis of Chemical Space

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