https://www.selleckchem.com/pr....oducts/d-galactose.h
Predicting compound-protein affinity is beneficial for accelerating drug discovery. Doing so without the often-unavailable structure data is gaining interest. However, recent progress in structure-free affinity prediction, made by machine learning, focuses on accuracy but leaves much to be desired for interpretability. Defining intermolecular contacts underlying affinities as a vehicle for interpretability; our large-scale interpretability assessment finds previously used attention mechanisms inadequate. We thus formulate a hierarch
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