We observe that, of the 1, 000 generated target molecules, we obtain 987 distinct valid SMILES (99% validity). Sampled NLLs range from 3 to 10 corresponding to Tanimoto similarities ranging from 1.0 to 0.60 based on the ECFP4 fingerprints with counts. The number of neighbors with similarity ≥ 0.8 was 162 (16%), rising to 656 neighbors when the threshold was increased to 0.75. In total 883 (89%) ideas produced energetically favourable docking scores that conserved the constraints (i.e. negative docking scores), with an average docking score of -10.4 kcal/mol, compared to the -11.2 kcal/mol for the native ligand re-docked with the same protocol. A total of 160 ideas with a docking score better than the crystallized compound were obtained (16%) (Figure ).