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Fig. 7 | Journal of Cheminformatics

Fig. 7

From: Improved understanding of aqueous solubility modeling through topological data analysis

Fig. 7

Coloured by rows per node (a), LogS (b), nCIC (c), MW (d), AMW (e) and nCL (f). We can see the red region in (d), corresponding to molecules with a high number of chlorines, matches the blue patch in (b). These are molecules with two rings, as we can see from (c), with a particularly low solubility. It is precisely these molecules which distort the colour gradient in (b). This visualisation was created using Ayasdi Workbench

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