TMAPs of the molecules decorated with the DRD2 decorator

Supplementary Material from the manuscript "SMILES-based deep generative scaffold decorator for de-novo drug design": Tree maps (TMAPs) of the molecules obtained by decorating the validation and non-dataset scaffold sets with the DRD2 and the ChEMBL-RECAP scaffold decorator models.

DRD2 training set

Generated molecules

Decoy sets

Only 25,000 decoys for each dataset are shown.

ChEMBL (RECAP) training set

Only five scaffolds out of 40 are shown.