Generate Small Molecules
Screen billions of ligands against target receptors
Kathryn Klarich et. al
SAR Analysis
Spencer M. Free and James W. Wilson et. al
Generate small molecules
Schneuing et. al
Sneuing et. al
REINVENT4: de novo design, molecule optimization, scaffold decoration, linker design, peptide design, scoring, and finetuning with multi-stage RL
Loeffler et. al
Given a scaffold, decorate it to generate molecules
Fialkova V et. al