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Table 1 Results from the decoration process of the DRD2 molecules on the five validation set scaffolds

From: SMILES-based deep generative scaffold decorator for de-novo drug design

S Generated ChEMBL decoys DRD2 decoys
Total % act. % act. % diff EOR % act. % diff EOR
1 1728 64.5 0.9 63.6 67.7 4.2 60.3 15.5
2 1626 52.4 8.3 44.1 6.3 19.7 32.7 2.7
3 10,666 35.6 0.8 34.8 46.3 16.2 19.4 2.2
4 262 84.7 0.4 84.3 236.1 0.9 83.8 89.0
5 18 88.9 7.8 81.1 11.3 10.1 78.8 8.8
  1. Total number of molecules sampled (Total); percent of generated molecules that are predicted as active (\(p_{active} \ge 0.5\)) by the APM (% act); for both the decoys decorated with ChEMBL fragments and DRD2 fragments from the training set: percent of predicted active decoys (\(p_{active} \ge 0.5\)) (% act); difference between the generated predicted active percent and the predicted active percent of the decoys (% Diff); Enrichment Over Random (\(percent_{active} /percent_{decoy}\)) (EOR)