Fake it until you make it? Generative de novo design and virtual screening of synthesizable molecules

Abstract

Computational techniques, including virtual screening, de novo design, and generative models, play an increasing role in expediting DMTA cycles for modern molecular discovery. However, computationally proposed molecules must be synthetically feasible for laboratory testing. In this perspective, we offer a succinct introduction to the subject, and showcase typical workflows to integrate synthesis planning, synthesizability scoring, and molecule generation. Finally, we address limitations and opportunities for future research.