Fig. 22
From: Mol-CycleGAN: a generative model for molecular optimization
Exemplary docking of a compound (index 5 in Table 9) and its optimized variant. We can see, that due to the removal of fluoroethyl group, the compound rotated by 180 degrees and was able to form additional hydrogen bond, stabilizing the complex. The docking energy was improved from \(-8.8\) (a) to \(-10.2\) kcal/mol (b)