PGFS++: Molecular Property Improvement under Synthesis and Diversity Constraints

Improving molecular properties, such as drug-likeness or binding affinity, is a recurring task in early-stage drug discovery.

Improving molecular properties, such as drug-likeness or binding affinity, is a recurring task in early-stage drug discovery. However, molecules optimized in an unconstrained chemical space have limited practical value if they cannot be synthesized. Policy Gradient for Forward…