Compound Murcko fragments

Similar to Bemis and Murcko [18], the whole compound collection was fragmented into topological frameworks. For this purpose, a compound was stripped of its side chain and the resulting molecular framework was reduced to fragments of the topological framework as shown in Figure 21.7. 

Figure 21.10 The network map in (a) shows the connections between the Murcko scaffolds. All fragments contain compounds with a significantly shifted activity distribution in the HTS screen versus the entire compound collection (green nodes). The D ax shift and the probability (p-value of the shift) of the fragment is plotted in (b). The color gives the number of compounds associated...

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