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Table 9 Statistics of the 5 optimized compounds presented in Fig. 21

From: Mol-CycleGAN: a generative model for molecular optimization

Index Activity original Activity generated \(\Delta _{\text {Activity}}\) Tanimoto
1 0.32 0.71 0.39 0.703
2 0.23 0.73 0.50 0.496
3 0.16 0.49 0.33 0.702
4 0.03 0.52 0.49 0.395
5 0.05 0.47 0.42 0.458
  1. Activity of the original inactive compound along with the predicted activity of the optimized compound is shown, as well as change in the predicted activity and Tanimoto similarity between each pair of compounds