Generate Small Molecules
SAR Analysis
Free and Wilson
Generate small molecules
Schneuing et al.
Cremer et al.
Sneuing et al.
Generate small molecules with REINVENT4: de novo, analog, scaffold decoration, and linker design, plus scoring
Loeffler et al.
Given a scaffold, decorate it to generate molecules
Fialkova V et al.
Zang et al.
Generate molecular libraries from scaffold + R-group fragments
RDKit: Open-source cheminformatics. https://www.rdkit.org et al.