Fig. 1
From: SMILES-based deep generative scaffold decorator for de-novo drug design
Schema of both the generative model architecture that decorates a scaffold in one step (Single-step decorator) and the one that uses many steps (Multi-step decorator). The first loop is the same for both decorators: a scaffold is created by the scaffold generator, and then some randomized SMILES are obtained. In the single-step decorator, scaffolds are fed to the model, and decorations are generated by order of appearance in the SMILES string. Alternatively, the multi-step decorator generates only the first decoration in the SMILES string, then it is attached to the scaffold, and the process is repeated until all attachment points are decorated