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Fig. 6 | Journal of Cheminformatics

Fig. 6

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

Fig. 6

The first row shows three different analyses coloured by rows per node. The red patches indicate groupings of a large number of molecules. The first analysis uses the MDS lenses and norm correlation metric (resolution: 30, gain: 2.5, not equalized), the second is MDS lenses and Variance Normalized Euclidean metric (resolution: 35, gain:, 2.5, equalized) and the last one uses PCA lenses and the Variance Normalized Euclidean metric (resolution: 30, gain: 2.5, equalized). The second row shows the same analyses coloured by nCIC. Here blue corresponds to no cycles, green to 1 cycle, etc. The presented graphs have been created using Ayasdi Workbench

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