Jul 2026
HEDGEHOG: Hierarchical Evaluation of Drug Generators Through Rigorous Filtration
HEDGEHOG is introduced, a unified six-stage filtration benchmark that is inspired by industrial hit identification workflows and exposes a central limitation of current molecular generators: molecules that appear acceptable under isolated criteria rarely satisfy medicinal chemistry, synthesis, docking, and 3D pose filt...
Daria A. Ryabchenko, Pavel Gurevich, S. Kadyrov et al.
· arXiv.org · 0 citations