From Predicted Ki to Surrogate IC50: Similarity-Guided Empirical Calibration of Drug–Target Affinity Predictions
A DeepPurpose model to estimate inhibition constants (Ki) from molecular graphs and protein sequences was trained and whether those predictions could be aligned empirically with measured IC50 values without treating Ki and IC50 as interchangeable was asked.
Basel Mansour, S. Dutta, Binil Benny et al.
· bioRxiv · 0 citations