Fig. 7
From: Improved understanding of aqueous solubility modeling through topological data analysis
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