Fig. 7.

Overview of DeepScaffold. A comprehensive tool for scaffold-directed drug discovery can generate molecules based on CSKs, classical molecular scaffolds, such as Bemis–Murcko scaffolds, and those with additional pharmacophore-based queries for side chains. Reprinted (adapted) with permission from (Li et al. 2019; Rezaei et al. 2020). Copyright (2020) American Chemical Society