  The ultimate goal of drug design is to find novel compounds with desirable
pharmacological properties. Designing molecules retaining particular scaffolds
as the core structures of the molecules is one of the efficient ways to obtain
potential drug candidates with desirable properties. We proposed a
scaffold-based molecular generative model for scaffold-based drug discovery,
which performs molecule generation based on a wide spectrum of scaffold
definitions, including BM-scaffolds, cyclic skeletons, as well as scaffolds
with specifications on side-chain properties. The model can generalize the
learned chemical rules of adding atoms and bonds to a given scaffold.
Furthermore, the generated compounds were evaluated by molecular docking in
DRD2 targets and the results demonstrated that this approach can be effectively
applied to solve several drug design problems, including the generation of
compounds containing a given scaffold and de novo drug design of potential drug
candidates with specific docking scores. Finally, a command line interface is
created.
