Generate Small Molecules
All-atom generative design of small molecule, peptide, and antibody binders
Kong et al.
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.