Generate Small Molecules
Screen billions of ligands against target receptors
Kathryn Klarich 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.
Generate molecular libraries from scaffold + R-group fragments
RDKit: Open-source cheminformatics. https://www.rdkit.org et al.