Aug 2026
Activity cliffs resist prediction within and across protein kinases: a leakage-controlled machine-learning analysis of structure-potency discontinuities.
Activity cliffs, that is pairs of closely related molecules with large potency differences, limit the reliability of structure-activity models, and it is commonly assumed that the chemistry responsible for a cliff carries information that generalizes to other targets. We tested this assumption directly across the prote...
Samuel S. Agboola, O. Agboola, O. Olasehinde et al.
· Bioorganic chemistry (Print) · 0 citations