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 inferences about target specificity are highly sensitive to how within-target validation is grouped.
Samuel S. Agboola, O. Agboola, O. Olasehinde et al.
· Bioorganic chemistry (Print) · 1 citation