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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening

Fig. 5

The dependency of the spectrophore values on the resolution (top) and accuracy settings (bottom). A single conformation of domperidone was used to calculate the spectrophores. All spectrophores were calculated with stereochemistry and normalization flags both set to ‘none’. To generate the top figure, accuracy was set to the default value of 20°, and for the generation of the bottom figure the resolution was set to 3 Å. Plotted along the x-axes are the 48 individual spectrophore points, and plotted along the y-axes is the logarithm of the calculated spectrophore values

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