Decoding the Protein-ligand Interactions Using Parallel Graph Neural Networks

1 code implementation • 30 Nov 2021 • Carter Knutson, Mridula Bontha, Jenna A. Bilbrey, Neeraj Kumar

These models are further adapted for regression tasks to predict experimental binding affinities and pIC50 is crucial for drugs potency and efficacy.

Explainable artificial intelligence