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

Table 3 Median AUC values with standard deviations calculated from the DUD-E dataset

Spectrophores were calculated with varying parameters. Firstly, spectrophore normalization was varied from no normalization at all (‘none’), normalization along the average (‘mean’) or standard deviation (‘std’), or normalization by both average and standard deviation (‘all’). Secondly, stereospecificity was either neglected using only the 12 non-stereospecific cages in the calculation of the spectrophores (stereospecificity ‘none’), included using the 18 stereospecific cages (stereospecificity ‘unique’), or using both the 12 non-stereospecific and 18 stereospecific cages (stereospecificity ‘all’)

ISSN: 1758-2946