arxivcs.LGcs.SE2026-07-14
HEDGEHOG: Hierarchical Evaluation of Drug Generators Through Rigorous Filtration
Daria A. Ryabchenko, Pavel Gurevich, Shamil Kadyrov, Daria Frolova, Kseniia Fedisheva, Sergei A. Nikolenko, et al.
Generative molecular models can support early drug discovery by proposing new candidate compounds de novo. In practice, useful candidates must balance target-relevant activity, synthetic accessibility, physicochemical properties, and other multiparameter design constraints. Howev…