Skip to main content

Table 8 All farnesyl diphosphate synthase and dihydroorotate dehydrogenase inhibitors from the DUD-E library with an Euclidean spectrophore distance less than 50 from their corresponding reference structures (Z2181651281 and Z2465619914, respectively)

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

Structure of the closest DUD-E farnesyl diphosphate synthase inhibitors Euclidean distance to Z2181651281
(spectrophore)
Tanimoto distance to Z2181651281
(topology)
37.8 0.673
27.1 0.470
45.9 0.362
25.1 0.944
48.1 0.891
18.8 0.882
45.5 0.876
42.7 0.821
39.9 0.753
48.1 0.751
34.8 0.750
33.5 0.742
36.0 0.725
41.4 0.717
47.6 0.696
36.6 0.691
26.5 0.668
36.0 0.648
40.3 0.594
46.3 0.558
  1. The correlation coefficient r2 calculated between the spectrophore (euclidean) and the topological distances (Tanimoto) is 0.027