From Computational Chemistry to Generative Models: A Survey of AI-Driven Small-Molecule Drug Discovery
Small-molecule drug discovery requires navigating enormous chemical space to identify candidates that are simultaneously potent, selective, synthetically accessible, and acceptable across pharmacokinetic and safety profiles; modern generative AI extends a long computational medicinal chemistry lineage that began with Q...
Houman Kazemzadeh, Kiarash Mokhtari, Nazanin Mirzaei et al.
· ChemRxiv · 0 citations