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Table 3 Descriptors calculated for the molecules decorated with both model architectures (single and multi-step) from the validation set scaffolds and the non-dataset scaffolds

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

Set Mols/scaff. A (%) B (%) C (%) D (%) E (%)
Multi-step decorator model
Validation set scaff. 12,294 97.9 82.7 99.6 68.3 98.2
Non-dataset scaff. 11,504 99.2 89.4 99.8 78.8 98.7
Single-step decorator model
Validation set scaff. 38,344 95.9 63.2 99.6 52.7 98.5
Non-dataset scaff. 25,462 97.9 66.1 99.8 57.3 98.7
  1. Molecules per scaffold (Mols/scaff.); See the list above for information on the other fields
  2. A Percent of decorated scaffolds with all attachment point bonds RECAP compliant
  3. B Percent of decorated scaffolds with all decorations in the training set
  4. C Percent of decorated scaffolds with at most one decoration not in the training set
  5. D Percent of decorated scaffolds with all decorations in ZINC in-stock
  6. E Percent of decorated scaffolds with at most one decoration not in ZINC in-stock