Skip to main content
Fig. 9 | Journal of Cheminformatics

Fig. 9

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

Fig. 9

(Green dots) Calculated distances between Z2181651281 and all of the farnesyl diphosphate synthase inhibitors from the DUD-E dataset (85 compounds) expressed as spectrophores (Euclidean distance, abcis) and topological fingerprints (Tanimoto distance; ordinate). (Blue dots) Same as for the green dots, but now for Z2465619914 and all of the dihydroorotate dehydrogenase inhibitors from the DUD-E dataset (111 compounds). The red shaded area highlights all DUD-E actives that are within an Euclidean distance of 50 from Z2181651281 or Z246561914. For farnesyl diphosphate synthase (green), the are 4 such compounds (including Z2181651281), and for dihydroorotate dehydrogenase (blue) there are 17 such compounds

Back to article page