From Predicted Ki to Surrogate IC50: Similarity-Guided Empirical Calibration of Drug Target Affinity Predictions
Basel Mansour, Shayoni Dutta, Binil Benny, Sifat Ahmed, Dan Takahashi
The paper calibrates drug target affinity predictions to align with IC50 values using similarity-guided methods, reducing median fold error across kinase and non-kinase panels.
bioRxiv · Sep 8, 2026 · PreprintBiochemistry