Off-target mapping enhances selectivity of machine learning-predicted CK2 inhibitors
Huiyan Ying, Weikaixin Kong, Aron Schulman, Nikola Panajotovikj, Mirva Pääkkönen, Tanisha Malpani, Ziaurrehman Tanoli, Otto Kauko, Jordi Mestres, Tero A. Aittokallio, Mitro Miihkinen
The paper develops an ML-powered drug discovery pipeline to design selective CK2 inhibitors with favorable off-target profiles, achieving a 90% hit-rate.
bioRxiv · Nov 12, 2025 · PreprintPharmacology & Toxicology